(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
Data last refreshed: (MolForge compound catalog, from PubChem)
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 CID | 161134703 |
| Molecular Formula | C90H114N8O17 |
| Molecular Weight | 1579.94 g/mol |
| Exact Mass | 1578.83 |
| 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 |
| SMILES | 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 |
| InChI | 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 |
| InChIKey | UMQGUTUQFLJIGA-JOXNMUPTSA-N |
| XLogP | 10.80 |
| TPSA | 369.58 Ų |
| H-Bond Donors | 8 |
| H-Bond Acceptors | 17 |
| Rotatable Bonds | 41 |
| Heavy Atoms | 115 |
| Complexity | — |
Lipinski Rule of Five
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1579.94 |
| LogP ≤ 5 | 10.80 |
| H-Bond Donors ≤ 5 | 8 |
| H-Bond Acceptors ≤ 10 | 17 |
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'} |
|---|
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).
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Sources
- PubChem CID 161134703 — identifiers, structure, computed properties (public domain)
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