(3S)-3-[[(1S)-4-(1-aminoethylideneamino)-1-carboxybutyl]carbamoyl]-6-[[(2R)-2-[3-(diaminomethylideneamino)propyl]-6-[(23S,24R)-14-ethenyl-22,23-bis(methoxycarbonyl)-5-(3-methoxy-3-oxopropyl)-4,10,15,24-tetramethyl-25,26,27-triazahexacyclo[16.6.1.13,6.18,11.113,16.019,24]octacosa-1(25),2,4,6,8(27),9,11,13,15,17,19,21-dodecaen-9-yl]-4-oxohexanoyl]amino]-5-oxohexanoic acid

C63H78N10O14 — CID 163912118

IUPAC(3S)-3-[[(1S)-4-(1-aminoethylideneamino)-1-carboxybutyl]carbamoyl]-6-[[(2R)-2-[3-(diaminomethylideneamino)propyl]-6-[(23S,24R)-14-ethenyl-22,23-bis(methoxycarbonyl)-5-(3-methoxy-3-oxopropyl)-4,10,15,24-tetramethyl-25,26,27-triazahexacyclo[16.6.1.13,6.18,11.113,16.019,24]octacosa-1(25),2,4,6,8(27),9,11,13,15,17,19,21-dodecaen-9-yl]-4-oxohexanoyl]amino]-5-oxohexanoic acid
SMILESC=Cc1c2[nH]c(c1C)/C=C1\N=C(/C=C3\C/C(=C\C4=N/C(=C\2)C(C)=C4CCC(=O)CC(CCCN=C(N)N)C(=O)NCC(=O)CC(CC(=O)O)C(=O)N[C@@H](CCC/N=C(\C)N)C(=O)O)C(CCC(=O)OC)=C3C)[C@@]2(C)C1=CC=C(C(=O)OC)[C@H]2C(=O)OC
InChIInChI=1S/C63H78N10O14/c1-10-42-33(3)49-30-52-46-19-17-45(60(83)86-8)56(61(84)87-9)63(46,6)53(72-52)27-37-23-38(43(32(37)2)18-20-55(78)85-7)26-50-44(34(4)48(70-50)29-51(42)71-49)16-15-40(74)24-36(13-11-22-68-62(65)66)57(79)69-31-41(75)25-39(28-54(76)77)58(80)73-47(59(81)82)14-12-21-67-35(5)64/h10,17,19,26-27,29-30,36,39,47,56,71H,1,11-16,18,20-25,28,31H2,2-9H3,(H2,64,67)(H,69,79)(H,73,80)(H,76,77)(H,81,82)(H4,65,66,68)/b37-27+,38-26+,48-29-,49-30-,50-26-,51-29-,52-30-,53-27-/t36?,39?,47-,56-,63+/m0/s1
InChIKeyDRUIGHMXUNAXDI-GOUQZECSSA-N
MW1199.37 g/mol
LogP5.55
Rot. Bonds29

About (3S)-3-[[(1S)-4-(1-aminoethylideneamino)-1-carboxybutyl]carbamoyl]-6-[[(2R)-2-[3-(diaminomethylideneamino)propyl]-6-[(23S,24R)-14-ethenyl-22,23-bis(methoxycarbonyl)-5-(3-methoxy-3-oxopropyl)-4,10,15,24-tetramethyl-25,26,27-triazahexacyclo[16.6.1.13,6.18,11.113,16.019,24]octacosa-1(25),2,4,6,8(27),9,11,13,15,17,19,21-dodecaen-9-yl]-4-oxohexanoyl]amino]-5-oxohexanoic acid

(3S)-3-[[(1S)-4-(1-aminoethylideneamino)-1-carboxybutyl]carbamoyl]-6-[[(2R)-2-[3-(diaminomethylideneamino)propyl]-6-[(23S,24R)-14-ethenyl-22,23-bis(methoxycarbonyl)-5-(3-methoxy-3-oxopropyl)-4,10,15,24-tetramethyl-25,26,27-triazahexacyclo[16.6.1.13,6.18,11.113,16.019,24]octacosa-1(25),2,4,6,8(27),9,11,13,15,17,19,21-dodecaen-9-yl]-4-oxohexanoyl]amino]-5-oxohexanoic acid (PubChem CID 163912118) has the molecular formula C63H78N10O14 and a molecular weight of 1199.37 g/mol. Its IUPAC name is (3S)-3-[[(1S)-4-(1-aminoethylideneamino)-1-carboxybutyl]carbamoyl]-6-[[(2R)-2-[3-(diaminomethylideneamino)propyl]-6-[(23S,24R)-14-ethenyl-22,23-bis(methoxycarbonyl)-5-(3-methoxy-3-oxopropyl)-4,10,15,24-tetramethyl-25,26,27-triazahexacyclo[16.6.1.13,6.18,11.113,16.019,24]octacosa-1(25),2,4,6,8(27),9,11,13,15,17,19,21-dodecaen-9-yl]-4-oxohexanoyl]amino]-5-oxohexanoic acid.

Molecular Properties

Compound Name(3S)-3-[[(1S)-4-(1-aminoethylideneamino)-1-carboxybutyl]carbamoyl]-6-[[(2R)-2-[3-(diaminomethylideneamino)propyl]-6-[(23S,24R)-14-ethenyl-22,23-bis(methoxycarbonyl)-5-(3-methoxy-3-oxopropyl)-4,10,15,24-tetramethyl-25,26,27-triazahexacyclo[16.6.1.13,6.18,11.113,16.019,24]octacosa-1(25),2,4,6,8(27),9,11,13,15,17,19,21-dodecaen-9-yl]-4-oxohexanoyl]amino]-5-oxohexanoic acid
PubChem CID163912118
Molecular FormulaC63H78N10O14
Molecular Weight1199.37 g/mol
Exact Mass1198.57
IUPAC Name(3S)-3-[[(1S)-4-(1-aminoethylideneamino)-1-carboxybutyl]carbamoyl]-6-[[(2R)-2-[3-(diaminomethylideneamino)propyl]-6-[(23S,24R)-14-ethenyl-22,23-bis(methoxycarbonyl)-5-(3-methoxy-3-oxopropyl)-4,10,15,24-tetramethyl-25,26,27-triazahexacyclo[16.6.1.13,6.18,11.113,16.019,24]octacosa-1(25),2,4,6,8(27),9,11,13,15,17,19,21-dodecaen-9-yl]-4-oxohexanoyl]amino]-5-oxohexanoic acid
SMILESC=Cc1c2[nH]c(c1C)/C=C1\N=C(/C=C3\C/C(=C\C4=N/C(=C\2)C(C)=C4CCC(=O)CC(CCCN=C(N)N)C(=O)NCC(=O)CC(CC(=O)O)C(=O)N[C@@H](CCC/N=C(\C)N)C(=O)O)C(CCC(=O)OC)=C3C)[C@@]2(C)C1=CC=C(C(=O)OC)[C@H]2C(=O)OC
InChIInChI=1S/C63H78N10O14/c1-10-42-33(3)49-30-52-46-19-17-45(60(83)86-8)56(61(84)87-9)63(46,6)53(72-52)27-37-23-38(43(32(37)2)18-20-55(78)85-7)26-50-44(34(4)48(70-50)29-51(42)71-49)16-15-40(74)24-36(13-11-22-68-62(65)66)57(79)69-31-41(75)25-39(28-54(76)77)58(80)73-47(59(81)82)14-12-21-67-35(5)64/h10,17,19,26-27,29-30,36,39,47,56,71H,1,11-16,18,20-25,28,31H2,2-9H3,(H2,64,67)(H,69,79)(H,73,80)(H,76,77)(H,81,82)(H4,65,66,68)/b37-27+,38-26+,48-29-,49-30-,50-26-,51-29-,52-30-,53-27-/t36?,39?,47-,56-,63+/m0/s1
InChIKeyDRUIGHMXUNAXDI-GOUQZECSSA-N
XLogP5.55
TPSA389.13 Ų
H-Bond Donors8
H-Bond Acceptors16
Rotatable Bonds29
Heavy Atoms87
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001199.37
LogP ≤ 55.55
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze (3S)-3-[[(1S)-4-(1-aminoethylideneamino)-1-carboxybutyl]carbamoyl]-6-[[(2R)-2-[3-(diaminomethylideneamino)propyl]-6-[(23S,24R)-14-ethenyl-22,23-bis(methoxycarbonyl)-5-(3-methoxy-3-oxopropyl)-4,10,15,24-tetramethyl-25,26,27-triazahexacyclo[16.6.1.13,6.18,11.113,16.019,24]octacosa-1(25),2,4,6,8(27),9,11,13,15,17,19,21-dodecaen-9-yl]-4-oxohexanoyl]amino]-5-oxohexanoic acid with MolForge

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Related Compounds

(2S)-2-[3-[(16Z,23S,24R)-9-[3-[[(1S)-1,2-dicarboxyethyl]amino]-3-oxopropyl]-14-ethenyl-22,23-bis(methoxycarbonyl)-4,10,15,24-tetramethyl-25,26,27,28-tetrazahexacyclo[16.6.1.13,6.18,11.113,16.019,24]octacosa-1(25),2,4,6,8,10,12,14,16,19,21-undecaen-5-yl]propanoylamino]butanedioic acid
CID 157197498
(2R,5S)-5-acetamido-8-(1-aminoethylideneamino)-N-[(4S,7R)-7-[[(4S,7R)-1,10-bis(diaminomethylideneamino)-7-[(3-methyl-2-oxobutyl)carbamoyl]-5-oxodecan-4-yl]carbamoyl]-1,10-bis(diaminomethylideneamino)-5-oxodecan-4-yl]-2-[3-(diaminomethylideneamino)propyl]-4-oxooctanamide;(2R,5S)-5-acetamido-N-[(4S,7R)-7-[[(4S,7R)-1,10-bis(diaminomethylideneamino)-7-[(3-methyl-2-oxobutyl)carbamoyl]-5-oxodecan-4-yl]carbamoyl]-1,10-bis(diaminomethylideneamino)-5-oxodecan-4-yl]-8-(diaminomethylideneamino)-2-[3-(diaminomethylideneamino)propyl]-4-oxooctanamide;methane
CID 158614427
6-[[5-aminooxy-2-[3-(diaminomethylideneamino)propyl]-4-oxopentanoyl]amino]-3-carbamoyl-5-oxohexanoic acid
CID 58330370
2-[[2-[[2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]butanedioic acid
CID 90824975
3-acetyl-6-[[2-[3-(diaminomethylideneamino)propyl]-5-[(E)-(4-fluorophenyl)methylideneamino]oxy-4-oxopentanoyl]amino]-5-oxohexanoic acid;6-[[5-aminooxy-2-[3-(diaminomethylideneamino)propyl]-4-oxopentanoyl]amino]-3-carbamoyl-5-oxohexanoic acid;4-fluorobenzaldehyde
CID 172966783
(2S)-5-(diaminomethylideneamino)-2-[[2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]acetyl]amino]pentanoic acid
CID 18605711
(2S)-2-[3-[(23S,24R)-14-ethyl-7,9,22,23-tetrakis(methoxycarbonyl)-4,10,15,24-tetramethyl-25,26,27,28-tetrazahexacyclo[16.6.1.13,6.18,11.113,16.019,24]octacosa-1,3,5,7,9,11(27),12,14,16,18(25),19,21-dodecaen-5-yl]propanoylamino]butanedioic acid
CID 127051920
(2S)-2-[[2-[[(2S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-3-carboxypropanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoic acid
CID 25260313
2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-4-methoxy-4-oxobutanoic acid
CID 163422398
(3S)-3-[[(2S)-1-[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-4-[[(2S)-1-[[(1S)-1-carboxy-2-phenylethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid
CID 67906970
(2R,5S)-8-(diaminomethylideneamino)-5-[[(2R,5S)-8-(diaminomethylideneamino)-5-[[(2S)-5-(diaminomethylideneamino)-2-methylpentanoyl]amino]-2-[3-(diaminomethylideneamino)propyl]-4-oxooctanoyl]amino]-2-[3-(diaminomethylideneamino)propyl]-4-oxooctanoic acid
CID 160723229
2-[[2-[(2-amino-3-carboxypropanoyl)amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoic acid
CID 18219496

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[(1S)-4-(1-aminoethylideneamino)-1-carboxybutyl]carbamoyl]-6-[[(2R)-2-[3-(diaminomethylideneamino)propyl]-6-[(23S,24R)-14-ethenyl-22,23-bis(methoxycarbonyl)-5-(3-methoxy-3-oxopropyl)-4,10,15,24-tetramethyl-25,26,27-triazahexacyclo[16.6.1.13,6.18,11.113,16.019,24]octacosa-1(25),2,4,6,8(27),9,11,13,15,17,19,21-dodecaen-9-yl]-4-oxohexanoyl]amino]-5-oxohexanoic acid?
The IUPAC name of (3S)-3-[[(1S)-4-(1-aminoethylideneamino)-1-carboxybutyl]carbamoyl]-6-[[(2R)-2-[3-(diaminomethylideneamino)propyl]-6-[(23S,24R)-14-ethenyl-22,23-bis(methoxycarbonyl)-5-(3-methoxy-3-oxopropyl)-4,10,15,24-tetramethyl-25,26,27-triazahexacyclo[16.6.1.13,6.18,11.113,16.019,24]octacosa-1(25),2,4,6,8(27),9,11,13,15,17,19,21-dodecaen-9-yl]-4-oxohexanoyl]amino]-5-oxohexanoic acid (CID 163912118) is (3S)-3-[[(1S)-4-(1-aminoethylideneamino)-1-carboxybutyl]carbamoyl]-6-[[(2R)-2-[3-(diaminomethylideneamino)propyl]-6-[(23S,24R)-14-ethenyl-22,23-bis(methoxycarbonyl)-5-(3-methoxy-3-oxopropyl)-4,10,15,24-tetramethyl-25,26,27-triazahexacyclo[16.6.1.13,6.18,11.113,16.019,24]octacosa-1(25),2,4,6,8(27),9,11,13,15,17,19,21-dodecaen-9-yl]-4-oxohexanoyl]amino]-5-oxohexanoic acid.
What is the SMILES notation for (3S)-3-[[(1S)-4-(1-aminoethylideneamino)-1-carboxybutyl]carbamoyl]-6-[[(2R)-2-[3-(diaminomethylideneamino)propyl]-6-[(23S,24R)-14-ethenyl-22,23-bis(methoxycarbonyl)-5-(3-methoxy-3-oxopropyl)-4,10,15,24-tetramethyl-25,26,27-triazahexacyclo[16.6.1.13,6.18,11.113,16.019,24]octacosa-1(25),2,4,6,8(27),9,11,13,15,17,19,21-dodecaen-9-yl]-4-oxohexanoyl]amino]-5-oxohexanoic acid?
The canonical SMILES for (3S)-3-[[(1S)-4-(1-aminoethylideneamino)-1-carboxybutyl]carbamoyl]-6-[[(2R)-2-[3-(diaminomethylideneamino)propyl]-6-[(23S,24R)-14-ethenyl-22,23-bis(methoxycarbonyl)-5-(3-methoxy-3-oxopropyl)-4,10,15,24-tetramethyl-25,26,27-triazahexacyclo[16.6.1.13,6.18,11.113,16.019,24]octacosa-1(25),2,4,6,8(27),9,11,13,15,17,19,21-dodecaen-9-yl]-4-oxohexanoyl]amino]-5-oxohexanoic acid is C=Cc1c2[nH]c(c1C)/C=C1\N=C(/C=C3\C/C(=C\C4=N/C(=C\2)C(C)=C4CCC(=O)CC(CCCN=C(N)N)C(=O)NCC(=O)CC(CC(=O)O)C(=O)N[C@@H](CCC/N=C(\C)N)C(=O)O)C(CCC(=O)OC)=C3C)[C@@]2(C)C1=CC=C(C(=O)OC)[C@H]2C(=O)OC.
What is the InChIKey of (3S)-3-[[(1S)-4-(1-aminoethylideneamino)-1-carboxybutyl]carbamoyl]-6-[[(2R)-2-[3-(diaminomethylideneamino)propyl]-6-[(23S,24R)-14-ethenyl-22,23-bis(methoxycarbonyl)-5-(3-methoxy-3-oxopropyl)-4,10,15,24-tetramethyl-25,26,27-triazahexacyclo[16.6.1.13,6.18,11.113,16.019,24]octacosa-1(25),2,4,6,8(27),9,11,13,15,17,19,21-dodecaen-9-yl]-4-oxohexanoyl]amino]-5-oxohexanoic acid?
The InChIKey is DRUIGHMXUNAXDI-GOUQZECSSA-N. The full InChI is InChI=1S/C63H78N10O14/c1-10-42-33(3)49-30-52-46-19-17-45(60(83)86-8)56(61(84)87-9)63(46,6)53(72-52)27-37-23-38(43(32(37)2)18-20-55(78)85-7)26-50-44(34(4)48(70-50)29-51(42)71-49)16-15-40(74)24-36(13-11-22-68-62(65)66)57(79)69-31-41(75)25-39(28-54(76)77)58(80)73-47(59(81)82)14-12-21-67-35(5)64/h10,17,19,26-27,29-30,36,39,47,56,71H,1,11-16,18,20-25,28,31H2,2-9H3,(H2,64,67)(H,69,79)(H,73,80)(H,76,77)(H,81,82)(H4,65,66,68)/b37-27+,38-26+,48-29-,49-30-,50-26-,51-29-,52-30-,53-27-/t36?,39?,47-,56-,63+/m0/s1.
What are the key properties of (3S)-3-[[(1S)-4-(1-aminoethylideneamino)-1-carboxybutyl]carbamoyl]-6-[[(2R)-2-[3-(diaminomethylideneamino)propyl]-6-[(23S,24R)-14-ethenyl-22,23-bis(methoxycarbonyl)-5-(3-methoxy-3-oxopropyl)-4,10,15,24-tetramethyl-25,26,27-triazahexacyclo[16.6.1.13,6.18,11.113,16.019,24]octacosa-1(25),2,4,6,8(27),9,11,13,15,17,19,21-dodecaen-9-yl]-4-oxohexanoyl]amino]-5-oxohexanoic acid?
(3S)-3-[[(1S)-4-(1-aminoethylideneamino)-1-carboxybutyl]carbamoyl]-6-[[(2R)-2-[3-(diaminomethylideneamino)propyl]-6-[(23S,24R)-14-ethenyl-22,23-bis(methoxycarbonyl)-5-(3-methoxy-3-oxopropyl)-4,10,15,24-tetramethyl-25,26,27-triazahexacyclo[16.6.1.13,6.18,11.113,16.019,24]octacosa-1(25),2,4,6,8(27),9,11,13,15,17,19,21-dodecaen-9-yl]-4-oxohexanoyl]amino]-5-oxohexanoic acid has a molecular weight of 1199.37 g/mol, XLogP of 5.55, 29 rotatable bonds, 8 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[(1S)-4-(1-aminoethylideneamino)-1-carboxybutyl]carbamoyl]-6-[[(2R)-2-[3-(diaminomethylideneamino)propyl]-6-[(23S,24R)-14-ethenyl-22,23-bis(methoxycarbonyl)-5-(3-methoxy-3-oxopropyl)-4,10,15,24-tetramethyl-25,26,27-triazahexacyclo[16.6.1.13,6.18,11.113,16.019,24]octacosa-1(25),2,4,6,8(27),9,11,13,15,17,19,21-dodecaen-9-yl]-4-oxohexanoyl]amino]-5-oxohexanoic acid is sourced from PubChem (CID 163912118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).