4-[13-[[(3S,5S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]amino]-13-oxotridec-1-ynyl]-7-methoxy-1-[[(2S)-5-oxopyrrolidin-2-yl]methoxy]isoquinoline-6-carboxamide

C56H76N8O8 — CID 155562155

IUPAC4-[13-[[(3S,5S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]amino]-13-oxotridec-1-ynyl]-7-methoxy-1-[[(2S)-5-oxopyrrolidin-2-yl]methoxy]isoquinoline-6-carboxamide
SMILESCN[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@@H](NC(=O)CCCCCCCCCCC#Cc2cnc(OC[C@@H]3CCC(=O)N3)c3cc(OC)c(C(N)=O)cc23)C[C@H]1C(=O)N[C@@H]1CCCc2ccccc21)C1CCCCC1
InChIInChI=1S/C56H76N8O8/c1-36(58-2)53(68)63-51(38-21-14-12-15-22-38)56(70)64-34-41(30-47(64)54(69)62-46-26-19-24-37-20-17-18-25-42(37)46)61-49(65)27-16-11-9-7-5-4-6-8-10-13-23-39-33-59-55(72-35-40-28-29-50(66)60-40)44-32-48(71-3)45(52(57)67)31-43(39)44/h17-18,20,25,31-33,36,38,40-41,46-47,51,58H,4-12,14-16,19,21-22,24,26-30,34-35H2,1-3H3,(H2,57,67)(H,60,66)(H,61,65)(H,62,69)(H,63,68)/t36-,40-,41-,46+,47-,51-/m0/s1
InChIKeyCVFKSFVSLDSCBQ-ROZMQCGGSA-N
MW989.27 g/mol
LogP6.20
Rot. Bonds23

About 4-[13-[[(3S,5S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]amino]-13-oxotridec-1-ynyl]-7-methoxy-1-[[(2S)-5-oxopyrrolidin-2-yl]methoxy]isoquinoline-6-carboxamide

4-[13-[[(3S,5S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]amino]-13-oxotridec-1-ynyl]-7-methoxy-1-[[(2S)-5-oxopyrrolidin-2-yl]methoxy]isoquinoline-6-carboxamide (PubChem CID 155562155) has the molecular formula C56H76N8O8 and a molecular weight of 989.27 g/mol. Its IUPAC name is 4-[13-[[(3S,5S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]amino]-13-oxotridec-1-ynyl]-7-methoxy-1-[[(2S)-5-oxopyrrolidin-2-yl]methoxy]isoquinoline-6-carboxamide.

Molecular Properties

Compound Name4-[13-[[(3S,5S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]amino]-13-oxotridec-1-ynyl]-7-methoxy-1-[[(2S)-5-oxopyrrolidin-2-yl]methoxy]isoquinoline-6-carboxamide
PubChem CID155562155
Molecular FormulaC56H76N8O8
Molecular Weight989.27 g/mol
Exact Mass988.58
IUPAC Name4-[13-[[(3S,5S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]amino]-13-oxotridec-1-ynyl]-7-methoxy-1-[[(2S)-5-oxopyrrolidin-2-yl]methoxy]isoquinoline-6-carboxamide
SMILESCN[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@@H](NC(=O)CCCCCCCCCCC#Cc2cnc(OC[C@@H]3CCC(=O)N3)c3cc(OC)c(C(N)=O)cc23)C[C@H]1C(=O)N[C@@H]1CCCc2ccccc21)C1CCCCC1
InChIInChI=1S/C56H76N8O8/c1-36(58-2)53(68)63-51(38-21-14-12-15-22-38)56(70)64-34-41(30-47(64)54(69)62-46-26-19-24-37-20-17-18-25-42(37)46)61-49(65)27-16-11-9-7-5-4-6-8-10-13-23-39-33-59-55(72-35-40-28-29-50(66)60-40)44-32-48(71-3)45(52(57)67)31-43(39)44/h17-18,20,25,31-33,36,38,40-41,46-47,51,58H,4-12,14-16,19,21-22,24,26-30,34-35H2,1-3H3,(H2,57,67)(H,60,66)(H,61,65)(H,62,69)(H,63,68)/t36-,40-,41-,46+,47-,51-/m0/s1
InChIKeyCVFKSFVSLDSCBQ-ROZMQCGGSA-N
XLogP6.20
TPSA223.18 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds23
Heavy Atoms72
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500989.27
LogP ≤ 56.20
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 4-[13-[[(3S,5S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]amino]-13-oxotridec-1-ynyl]-7-methoxy-1-[[(2S)-5-oxopyrrolidin-2-yl]methoxy]isoquinoline-6-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[13-[[(3S,5S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]amino]-13-oxotridec-1-ynyl]-7-methoxy-1-[[(2S)-5-oxopyrrolidin-2-yl]methoxy]isoquinoline-6-carboxamide?
The IUPAC name of 4-[13-[[(3S,5S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]amino]-13-oxotridec-1-ynyl]-7-methoxy-1-[[(2S)-5-oxopyrrolidin-2-yl]methoxy]isoquinoline-6-carboxamide (CID 155562155) is 4-[13-[[(3S,5S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]amino]-13-oxotridec-1-ynyl]-7-methoxy-1-[[(2S)-5-oxopyrrolidin-2-yl]methoxy]isoquinoline-6-carboxamide.
What is the SMILES notation for 4-[13-[[(3S,5S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]amino]-13-oxotridec-1-ynyl]-7-methoxy-1-[[(2S)-5-oxopyrrolidin-2-yl]methoxy]isoquinoline-6-carboxamide?
The canonical SMILES for 4-[13-[[(3S,5S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]amino]-13-oxotridec-1-ynyl]-7-methoxy-1-[[(2S)-5-oxopyrrolidin-2-yl]methoxy]isoquinoline-6-carboxamide is CN[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@@H](NC(=O)CCCCCCCCCCC#Cc2cnc(OC[C@@H]3CCC(=O)N3)c3cc(OC)c(C(N)=O)cc23)C[C@H]1C(=O)N[C@@H]1CCCc2ccccc21)C1CCCCC1.
What is the InChIKey of 4-[13-[[(3S,5S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]amino]-13-oxotridec-1-ynyl]-7-methoxy-1-[[(2S)-5-oxopyrrolidin-2-yl]methoxy]isoquinoline-6-carboxamide?
The InChIKey is CVFKSFVSLDSCBQ-ROZMQCGGSA-N. The full InChI is InChI=1S/C56H76N8O8/c1-36(58-2)53(68)63-51(38-21-14-12-15-22-38)56(70)64-34-41(30-47(64)54(69)62-46-26-19-24-37-20-17-18-25-42(37)46)61-49(65)27-16-11-9-7-5-4-6-8-10-13-23-39-33-59-55(72-35-40-28-29-50(66)60-40)44-32-48(71-3)45(52(57)67)31-43(39)44/h17-18,20,25,31-33,36,38,40-41,46-47,51,58H,4-12,14-16,19,21-22,24,26-30,34-35H2,1-3H3,(H2,57,67)(H,60,66)(H,61,65)(H,62,69)(H,63,68)/t36-,40-,41-,46+,47-,51-/m0/s1.
What are the key properties of 4-[13-[[(3S,5S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]amino]-13-oxotridec-1-ynyl]-7-methoxy-1-[[(2S)-5-oxopyrrolidin-2-yl]methoxy]isoquinoline-6-carboxamide?
4-[13-[[(3S,5S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]amino]-13-oxotridec-1-ynyl]-7-methoxy-1-[[(2S)-5-oxopyrrolidin-2-yl]methoxy]isoquinoline-6-carboxamide has a molecular weight of 989.27 g/mol, XLogP of 6.20, 23 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[13-[[(3S,5S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]amino]-13-oxotridec-1-ynyl]-7-methoxy-1-[[(2S)-5-oxopyrrolidin-2-yl]methoxy]isoquinoline-6-carboxamide is sourced from PubChem (CID 155562155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).