(3S)-3-[[4-[[(2R,5S)-5-[3-[2-[2-[2-[2-[[4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]phenyl]methoxycarbonylamino]-5-[(4bS,8S,8aR)-8-[3-[(1S,4aS,10aR)-6-amino-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]-3-oxopropanoyl]-4b,8-dimethyl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl]-4-oxopentanoic acid

C90H114N8O17 — CID 161134703

IUPAC(3S)-3-[[4-[[(2R,5S)-5-[3-[2-[2-[2-[2-[[4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]phenyl]methoxycarbonylamino]-5-[(4bS,8S,8aR)-8-[3-[(1S,4aS,10aR)-6-amino-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]-3-oxopropanoyl]-4b,8-dimethyl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl]-4-oxopentanoic acid
SMILESCC(C)[C@H](NC(=O)CCOCCOCCOCCOCCNC(=O)CCC(=O)N1Cc2ccccc2C#Cc2ccccc21)C(=O)C[C@@H](CCCNC(N)=O)C(=O)Nc1ccc(COC(=O)N[C@@H](CC(=O)O)C(=O)Cc2ccc3c(c2)[C@@]2(C)CCC[C@](C)(C(=O)CC(=O)[C@@]4(C)CCC[C@]5(C)c6cc(N)ccc6CC[C@@H]45)[C@@H]2CC3)cc1
InChIInChI=1S/C90H114N8O17/c1-58(2)83(97-80(104)35-42-111-44-46-113-48-49-114-47-45-112-43-41-93-79(103)33-34-81(105)98-56-66-16-8-7-14-61(66)23-24-64-15-9-10-18-72(64)98)74(100)52-65(17-11-40-94-85(92)109)84(108)95-68-29-20-59(21-30-68)57-115-86(110)96-71(54-82(106)107)73(99)51-60-19-22-62-26-31-75-87(3,69(62)50-60)36-12-38-89(75,5)77(101)55-78(102)90(6)39-13-37-88(4)70-53-67(91)28-25-63(70)27-32-76(88)90/h7-10,14-16,18-22,25,28-30,50,53,58,65,71,75-76,83H,11-13,17,26-27,31-49,51-52,54-57,91H2,1-6H3,(H,93,103)(H,95,108)(H,96,110)(H,97,104)(H,106,107)(H3,92,94,109)/t65-,71+,75-,76-,83+,87-,88-,89+,90+/m1/s1
InChIKeyUMQGUTUQFLJIGA-JOXNMUPTSA-N
MW1579.94 g/mol
LogP10.80
Rot. Bonds41

About (3S)-3-[[4-[[(2R,5S)-5-[3-[2-[2-[2-[2-[[4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]phenyl]methoxycarbonylamino]-5-[(4bS,8S,8aR)-8-[3-[(1S,4aS,10aR)-6-amino-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]-3-oxopropanoyl]-4b,8-dimethyl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl]-4-oxopentanoic acid

(3S)-3-[[4-[[(2R,5S)-5-[3-[2-[2-[2-[2-[[4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]phenyl]methoxycarbonylamino]-5-[(4bS,8S,8aR)-8-[3-[(1S,4aS,10aR)-6-amino-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]-3-oxopropanoyl]-4b,8-dimethyl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl]-4-oxopentanoic acid (PubChem CID 161134703) has the molecular formula C90H114N8O17 and a molecular weight of 1579.94 g/mol. Its IUPAC name is (3S)-3-[[4-[[(2R,5S)-5-[3-[2-[2-[2-[2-[[4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]phenyl]methoxycarbonylamino]-5-[(4bS,8S,8aR)-8-[3-[(1S,4aS,10aR)-6-amino-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]-3-oxopropanoyl]-4b,8-dimethyl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl]-4-oxopentanoic acid.

Molecular Properties

Compound Name(3S)-3-[[4-[[(2R,5S)-5-[3-[2-[2-[2-[2-[[4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]phenyl]methoxycarbonylamino]-5-[(4bS,8S,8aR)-8-[3-[(1S,4aS,10aR)-6-amino-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]-3-oxopropanoyl]-4b,8-dimethyl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl]-4-oxopentanoic acid
PubChem CID161134703
Molecular FormulaC90H114N8O17
Molecular Weight1579.94 g/mol
Exact Mass1578.83
IUPAC Name(3S)-3-[[4-[[(2R,5S)-5-[3-[2-[2-[2-[2-[[4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]phenyl]methoxycarbonylamino]-5-[(4bS,8S,8aR)-8-[3-[(1S,4aS,10aR)-6-amino-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]-3-oxopropanoyl]-4b,8-dimethyl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl]-4-oxopentanoic acid
SMILESCC(C)[C@H](NC(=O)CCOCCOCCOCCOCCNC(=O)CCC(=O)N1Cc2ccccc2C#Cc2ccccc21)C(=O)C[C@@H](CCCNC(N)=O)C(=O)Nc1ccc(COC(=O)N[C@@H](CC(=O)O)C(=O)Cc2ccc3c(c2)[C@@]2(C)CCC[C@](C)(C(=O)CC(=O)[C@@]4(C)CCC[C@]5(C)c6cc(N)ccc6CC[C@@H]45)[C@@H]2CC3)cc1
InChIInChI=1S/C90H114N8O17/c1-58(2)83(97-80(104)35-42-111-44-46-113-48-49-114-47-45-112-43-41-93-79(103)33-34-81(105)98-56-66-16-8-7-14-61(66)23-24-64-15-9-10-18-72(64)98)74(100)52-65(17-11-40-94-85(92)109)84(108)95-68-29-20-59(21-30-68)57-115-86(110)96-71(54-82(106)107)73(99)51-60-19-22-62-26-31-75-87(3,69(62)50-60)36-12-38-89(75,5)77(101)55-78(102)90(6)39-13-37-88(4)70-53-67(91)28-25-63(70)27-32-76(88)90/h7-10,14-16,18-22,25,28-30,50,53,58,65,71,75-76,83H,11-13,17,26-27,31-49,51-52,54-57,91H2,1-6H3,(H,93,103)(H,95,108)(H,96,110)(H,97,104)(H,106,107)(H3,92,94,109)/t65-,71+,75-,76-,83+,87-,88-,89+,90+/m1/s1
InChIKeyUMQGUTUQFLJIGA-JOXNMUPTSA-N
XLogP10.80
TPSA369.58 Ų
H-Bond Donors8
H-Bond Acceptors17
Rotatable Bonds41
Heavy Atoms115
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001579.94
LogP ≤ 510.80
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze (3S)-3-[[4-[[(2R,5S)-5-[3-[2-[2-[2-[2-[[4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]phenyl]methoxycarbonylamino]-5-[(4bS,8S,8aR)-8-[3-[(1S,4aS,10aR)-6-amino-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]-3-oxopropanoyl]-4b,8-dimethyl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl]-4-oxopentanoic acid with MolForge

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Related Compounds

(3S)-3-[[4-[[(2R,5S)-5-[3-[2-[2-[2-[2-[[4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]phenyl]methoxycarbonylamino]-5-[(4bS,8S,8aR)-8-[3-[(1S,4aS,10aR)-1,4a,6-trimethyl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]-3-oxopropanoyl]-4b,8-dimethyl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl]-4-oxopentanoic acid
CID 163482419
(4S)-4-[[4-[[(2R,5S)-5-[3-[2-[2-[2-[2-[[4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]phenyl]methoxycarbonylamino]-6-[(4bS,8S,8aR)-8-[3-[(1S,4aS,10aR)-1,4a,6-trimethyl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]-3-oxopropanoyl]-4b,8-dimethyl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl]-5-oxohexanoic acid;(3S)-3-[[4-[[(2R,5S)-5-[3-[2-[2-[2-[2-[[4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]phenyl]methoxycarbonylamino]-5-[(4bS,8S,8aR)-8-[3-[(1S,4aS,10aR)-1,4a,6-trimethyl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]-3-oxopropanoyl]-4b,8-dimethyl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl]-4-oxopentanoic acid
CID 163482418
(4S)-6-[(4bS,8S,8aR)-8-[3-[(1S,4aS,10aR)-6-hydroxy-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]-3-oxopropanoyl]-4b,8-dimethyl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl]-4-[[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-6-methyl-5-[3-[2-[2-[2-[2-[[4-(5-methyl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-13-yl)-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-4-oxoheptanoyl]amino]phenyl]methoxycarbonylamino]-5-oxohexanoic acid
CID 159242348
[4-[[(2S)-2-[[1-[2-[2-[2-[2-[[4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]cyclobutanecarbonyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl N-[(2S)-1-[[(4bS,8S,8aR)-8-[[(1S,4aS,10aR)-6-hydroxy-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl]carbamoyl]-4b,8-dimethyl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate
CID 164704921
2-[2-[2-[2-[2-[2-[[3-[2-[[(5R)-6-[[(3S,6R)-6-[[4-[[(2S)-4-[(4bS,8S,8aR)-8-[[(1S,4aS,10aR)-6-hydroxy-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl]carbamoyl]-4b,8-dimethyl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl]-1-hydroxy-3-oxobutan-2-yl]carbamoyloxymethyl]phenyl]carbamoyl]-9-(carbamoylamino)-2-methyl-4-oxononan-3-yl]amino]-5-[3-[2-[2-[2-[2-[[4-[(11Z)-12-hydrazinyl-11-(methylamino)-6H-benzo[c][1]benzazocin-5-yl]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-6-oxohexyl]amino]-2-oxoethoxy]-2-hydrazinylcycloocten-1-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylphosphonic acid
CID 160913931
2-[[(4R)-5-[[(3S,6R)-6-[[4-[[(4bS,8S,8aR)-8-[[(1S,4aS,10aR)-6-hydroxy-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl]carbamoyl]-4b,8-dimethyl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl]carbamoyloxymethyl]phenyl]carbamoyl]-9-(carbamoylamino)-2-methyl-4-oxononan-3-yl]amino]-4-[3-[2-[2-[2-[2-[[4-[(11Z)-12-hydrazinyl-11-[2-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]ethylamino]-6H-benzo[c][1]benzazocin-5-yl]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-5-oxopentanoyl]amino]ethanesulfonic acid
CID 159456489
4-[[4-[[2-[(2-amino-3-methylbutanoyl)amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methoxycarbonylamino]-5-[[(4bS,8S,8aR)-8-[[(1S,4aS,10aR)-6-amino-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl]carbamoyl]-4b,8-dimethyl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl]amino]-5-oxopentanoic acid
CID 146242466
[4-[[(2R,5S)-5-[3-[2-[2-[2-[2-[[4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-[(3S,6S)-6-[[(3R,4S,5S)-1-[(2S)-2-[(2R,3R)-4-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-3-methyl-4-oxobutan-2-yl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-N-methylcarbamate
CID 146954420
2-[2-[2-[2-[2-[2-[4-[2-[[(5R)-6-[[(3S,6R)-6-[[(2S)-4-[(4bS,8S,8aR)-8-[[(1S,4aS,10aR)-6-hydroxy-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl]carbamoyl]-4b,8-dimethyl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl]-1-hydroxy-3-oxobutan-2-yl]carbamoyl]-9-(carbamoylamino)-2-methyl-4-oxononan-3-yl]amino]-5-[3-[2-[2-[2-[2-[[4-[(11Z)-12-hydrazinyl-11-[2-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]ethylamino]-6H-benzo[c][1]benzazocin-5-yl]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-6-oxohexyl]amino]-2-oxoethoxy]-2,3,4,5,6,7,8,9-octahydrocycloocta[d]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylphosphonic acid
CID 162206492
(1S,4aS,10aR)-N-[(1S,4aS,10aR)-6-hydroxy-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl]-6-[[(2R,5S)-5-[[(2R)-2-[3-[2-[2-[2-[2-[[4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-6-[3-[2-[2-[2-[2-[[2-[[3-[[6-[4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3-[5-[5-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]methyl]-4,5,6,7,8,9-hexahydrocycloocta[d]triazol-4-yl]oxy]acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]hexanoyl]amino]-2,6-dimethyl-4-oxoheptanoyl]amino]-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxamide
CID 165080194
[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[[(2R)-6-[[2-[[1-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]-2,3,4,5,6,7,8,9-octahydrocycloocta[d]triazol-4-yl]oxy]acetyl]amino]-2-[3-[2-[2-[2-[2-[[4-[(11Z)-12-hydrazinyl-11-(methylamino)-6H-benzo[c][1]benzazocin-5-yl]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]hexanoyl]amino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-[(4bS,8S,8aR)-8-[[(1S,4aS,10aR)-6-hydroxy-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl]carbamoyl]-4b,8-dimethyl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl]carbamate;[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-6-methyl-5-[[(2R)-2-[3-[2-[2-[2-[2-(3-methyl-2,5-dioxopyrrolidin-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-6-[[2-[[1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2,3,4,5,6,7,8,9-octahydrocycloocta[d]triazol-4-yl]oxy]acetyl]amino]hexanoyl]amino]-4-oxoheptanoyl]amino]phenyl]methyl N-[(4bS,8S,8aR)-8-[[(1S,4aS,10aR)-6-hydroxy-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl]carbamoyl]-4b,8-dimethyl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl]carbamate
CID 160612878
2-[3-[2-[2-[2-[2-[4-[2-[[(5R)-5-[3-[2-[2-[2-[2-[[4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-6-[[(3S,6R)-7-[[(4bS,8S,8aR)-8-[[(1S,4aS,10aR)-6-hydroxy-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl]carbamoyl]-4b,8-dimethyl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl]amino]-2,6-dimethyl-4,7-dioxoheptan-3-yl]amino]-6-oxohexyl]amino]-2-oxoethoxy]-2,3,4,5,6,7,8,9-octahydrocycloocta[d]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethyl-trimethylazanium;2-[3-[2-[2-[2-[2-[4-[2-[[(5R)-6-[[(3S,6R)-7-[[(4bS,8S,8aR)-8-[[(1S,4aS,10aR)-6-hydroxy-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl]carbamoyl]-4b,8-dimethyl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl]amino]-2,6-dimethyl-4,7-dioxoheptan-3-yl]amino]-5-[3-[2-[2-[2-[2-[(2-cyclooct-2-yn-1-yloxyacetyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-6-oxohexyl]amino]-2-oxoethoxy]-2,3,4,5,6,7,8,9-octahydrocycloocta[d]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethyl-trimethylazanium
CID 158698975

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[4-[[(2R,5S)-5-[3-[2-[2-[2-[2-[[4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]phenyl]methoxycarbonylamino]-5-[(4bS,8S,8aR)-8-[3-[(1S,4aS,10aR)-6-amino-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]-3-oxopropanoyl]-4b,8-dimethyl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl]-4-oxopentanoic acid?
The IUPAC name of (3S)-3-[[4-[[(2R,5S)-5-[3-[2-[2-[2-[2-[[4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]phenyl]methoxycarbonylamino]-5-[(4bS,8S,8aR)-8-[3-[(1S,4aS,10aR)-6-amino-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]-3-oxopropanoyl]-4b,8-dimethyl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl]-4-oxopentanoic acid (CID 161134703) is (3S)-3-[[4-[[(2R,5S)-5-[3-[2-[2-[2-[2-[[4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]phenyl]methoxycarbonylamino]-5-[(4bS,8S,8aR)-8-[3-[(1S,4aS,10aR)-6-amino-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]-3-oxopropanoyl]-4b,8-dimethyl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl]-4-oxopentanoic acid.
What is the SMILES notation for (3S)-3-[[4-[[(2R,5S)-5-[3-[2-[2-[2-[2-[[4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]phenyl]methoxycarbonylamino]-5-[(4bS,8S,8aR)-8-[3-[(1S,4aS,10aR)-6-amino-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]-3-oxopropanoyl]-4b,8-dimethyl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl]-4-oxopentanoic acid?
The canonical SMILES for (3S)-3-[[4-[[(2R,5S)-5-[3-[2-[2-[2-[2-[[4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]phenyl]methoxycarbonylamino]-5-[(4bS,8S,8aR)-8-[3-[(1S,4aS,10aR)-6-amino-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]-3-oxopropanoyl]-4b,8-dimethyl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl]-4-oxopentanoic acid is CC(C)[C@H](NC(=O)CCOCCOCCOCCOCCNC(=O)CCC(=O)N1Cc2ccccc2C#Cc2ccccc21)C(=O)C[C@@H](CCCNC(N)=O)C(=O)Nc1ccc(COC(=O)N[C@@H](CC(=O)O)C(=O)Cc2ccc3c(c2)[C@@]2(C)CCC[C@](C)(C(=O)CC(=O)[C@@]4(C)CCC[C@]5(C)c6cc(N)ccc6CC[C@@H]45)[C@@H]2CC3)cc1.
What is the InChIKey of (3S)-3-[[4-[[(2R,5S)-5-[3-[2-[2-[2-[2-[[4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]phenyl]methoxycarbonylamino]-5-[(4bS,8S,8aR)-8-[3-[(1S,4aS,10aR)-6-amino-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]-3-oxopropanoyl]-4b,8-dimethyl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl]-4-oxopentanoic acid?
The InChIKey is UMQGUTUQFLJIGA-JOXNMUPTSA-N. The full InChI is InChI=1S/C90H114N8O17/c1-58(2)83(97-80(104)35-42-111-44-46-113-48-49-114-47-45-112-43-41-93-79(103)33-34-81(105)98-56-66-16-8-7-14-61(66)23-24-64-15-9-10-18-72(64)98)74(100)52-65(17-11-40-94-85(92)109)84(108)95-68-29-20-59(21-30-68)57-115-86(110)96-71(54-82(106)107)73(99)51-60-19-22-62-26-31-75-87(3,69(62)50-60)36-12-38-89(75,5)77(101)55-78(102)90(6)39-13-37-88(4)70-53-67(91)28-25-63(70)27-32-76(88)90/h7-10,14-16,18-22,25,28-30,50,53,58,65,71,75-76,83H,11-13,17,26-27,31-49,51-52,54-57,91H2,1-6H3,(H,93,103)(H,95,108)(H,96,110)(H,97,104)(H,106,107)(H3,92,94,109)/t65-,71+,75-,76-,83+,87-,88-,89+,90+/m1/s1.
What are the key properties of (3S)-3-[[4-[[(2R,5S)-5-[3-[2-[2-[2-[2-[[4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]phenyl]methoxycarbonylamino]-5-[(4bS,8S,8aR)-8-[3-[(1S,4aS,10aR)-6-amino-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]-3-oxopropanoyl]-4b,8-dimethyl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl]-4-oxopentanoic acid?
(3S)-3-[[4-[[(2R,5S)-5-[3-[2-[2-[2-[2-[[4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]phenyl]methoxycarbonylamino]-5-[(4bS,8S,8aR)-8-[3-[(1S,4aS,10aR)-6-amino-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]-3-oxopropanoyl]-4b,8-dimethyl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl]-4-oxopentanoic acid has a molecular weight of 1579.94 g/mol, XLogP of 10.80, 41 rotatable bonds, 8 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[4-[[(2R,5S)-5-[3-[2-[2-[2-[2-[[4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]phenyl]methoxycarbonylamino]-5-[(4bS,8S,8aR)-8-[3-[(1S,4aS,10aR)-6-amino-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]-3-oxopropanoyl]-4b,8-dimethyl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl]-4-oxopentanoic acid is sourced from PubChem (CID 161134703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).