(5R)-N-[(2R)-3-(1-benzothiophen-3-yl)-1-[[(2R)-1-[[(2S)-1-[(4-carbamoylpiperidin-4-yl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-3-azabicyclo[3.1.0]hexane-1-carboxamide

C43H48N8O5S — CID 171919027

IUPAC(5R)-N-[(2R)-3-(1-benzothiophen-3-yl)-1-[[(2R)-1-[[(2S)-1-[(4-carbamoylpiperidin-4-yl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-3-azabicyclo[3.1.0]hexane-1-carboxamide
SMILESNC(=O)C1(NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](Cc2csc3ccccc23)NC(=O)C23CNCC2C3)CCNCC1
InChIInChI=1S/C43H48N8O5S/c44-40(55)43(14-16-45-17-15-43)51-39(54)33(18-26-8-2-1-3-9-26)48-37(52)34(19-27-22-47-32-12-6-4-10-30(27)32)49-38(53)35(50-41(56)42-21-29(42)23-46-25-42)20-28-24-57-36-13-7-5-11-31(28)36/h1-13,22,24,29,33-35,45-47H,14-21,23,25H2,(H2,44,55)(H,48,52)(H,49,53)(H,50,56)(H,51,54)/t29?,33-,34+,35+,42?/m0/s1
InChIKeyKDKZUZHCWVWDPY-ARDRLNHESA-N
MW788.98 g/mol
LogP2.20
Rot. Bonds15

About (5R)-N-[(2R)-3-(1-benzothiophen-3-yl)-1-[[(2R)-1-[[(2S)-1-[(4-carbamoylpiperidin-4-yl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-3-azabicyclo[3.1.0]hexane-1-carboxamide

(5R)-N-[(2R)-3-(1-benzothiophen-3-yl)-1-[[(2R)-1-[[(2S)-1-[(4-carbamoylpiperidin-4-yl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-3-azabicyclo[3.1.0]hexane-1-carboxamide (PubChem CID 171919027) has the molecular formula C43H48N8O5S and a molecular weight of 788.98 g/mol. Its IUPAC name is (5R)-N-[(2R)-3-(1-benzothiophen-3-yl)-1-[[(2R)-1-[[(2S)-1-[(4-carbamoylpiperidin-4-yl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-3-azabicyclo[3.1.0]hexane-1-carboxamide.

Molecular Properties

Compound Name(5R)-N-[(2R)-3-(1-benzothiophen-3-yl)-1-[[(2R)-1-[[(2S)-1-[(4-carbamoylpiperidin-4-yl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-3-azabicyclo[3.1.0]hexane-1-carboxamide
PubChem CID171919027
Molecular FormulaC43H48N8O5S
Molecular Weight788.98 g/mol
Exact Mass788.35
IUPAC Name(5R)-N-[(2R)-3-(1-benzothiophen-3-yl)-1-[[(2R)-1-[[(2S)-1-[(4-carbamoylpiperidin-4-yl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-3-azabicyclo[3.1.0]hexane-1-carboxamide
SMILESNC(=O)C1(NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](Cc2csc3ccccc23)NC(=O)C23CNCC2C3)CCNCC1
InChIInChI=1S/C43H48N8O5S/c44-40(55)43(14-16-45-17-15-43)51-39(54)33(18-26-8-2-1-3-9-26)48-37(52)34(19-27-22-47-32-12-6-4-10-30(27)32)49-38(53)35(50-41(56)42-21-29(42)23-46-25-42)20-28-24-57-36-13-7-5-11-31(28)36/h1-13,22,24,29,33-35,45-47H,14-21,23,25H2,(H2,44,55)(H,48,52)(H,49,53)(H,50,56)(H,51,54)/t29?,33-,34+,35+,42?/m0/s1
InChIKeyKDKZUZHCWVWDPY-ARDRLNHESA-N
XLogP2.20
TPSA199.34 Ų
H-Bond Donors8
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500788.98
LogP ≤ 52.20
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 108

Analyze (5R)-N-[(2R)-3-(1-benzothiophen-3-yl)-1-[[(2R)-1-[[(2S)-1-[(4-carbamoylpiperidin-4-yl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-3-azabicyclo[3.1.0]hexane-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5R)-N-[(2R)-3-(1-benzothiophen-3-yl)-1-[[(2R)-1-[[(2S)-1-[(4-carbamoylpiperidin-4-yl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-3-azabicyclo[3.1.0]hexane-1-carboxamide?
The IUPAC name of (5R)-N-[(2R)-3-(1-benzothiophen-3-yl)-1-[[(2R)-1-[[(2S)-1-[(4-carbamoylpiperidin-4-yl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-3-azabicyclo[3.1.0]hexane-1-carboxamide (CID 171919027) is (5R)-N-[(2R)-3-(1-benzothiophen-3-yl)-1-[[(2R)-1-[[(2S)-1-[(4-carbamoylpiperidin-4-yl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-3-azabicyclo[3.1.0]hexane-1-carboxamide.
What is the SMILES notation for (5R)-N-[(2R)-3-(1-benzothiophen-3-yl)-1-[[(2R)-1-[[(2S)-1-[(4-carbamoylpiperidin-4-yl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-3-azabicyclo[3.1.0]hexane-1-carboxamide?
The canonical SMILES for (5R)-N-[(2R)-3-(1-benzothiophen-3-yl)-1-[[(2R)-1-[[(2S)-1-[(4-carbamoylpiperidin-4-yl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-3-azabicyclo[3.1.0]hexane-1-carboxamide is NC(=O)C1(NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](Cc2csc3ccccc23)NC(=O)C23CNCC2C3)CCNCC1.
What is the InChIKey of (5R)-N-[(2R)-3-(1-benzothiophen-3-yl)-1-[[(2R)-1-[[(2S)-1-[(4-carbamoylpiperidin-4-yl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-3-azabicyclo[3.1.0]hexane-1-carboxamide?
The InChIKey is KDKZUZHCWVWDPY-ARDRLNHESA-N. The full InChI is InChI=1S/C43H48N8O5S/c44-40(55)43(14-16-45-17-15-43)51-39(54)33(18-26-8-2-1-3-9-26)48-37(52)34(19-27-22-47-32-12-6-4-10-30(27)32)49-38(53)35(50-41(56)42-21-29(42)23-46-25-42)20-28-24-57-36-13-7-5-11-31(28)36/h1-13,22,24,29,33-35,45-47H,14-21,23,25H2,(H2,44,55)(H,48,52)(H,49,53)(H,50,56)(H,51,54)/t29?,33-,34+,35+,42?/m0/s1.
What are the key properties of (5R)-N-[(2R)-3-(1-benzothiophen-3-yl)-1-[[(2R)-1-[[(2S)-1-[(4-carbamoylpiperidin-4-yl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-3-azabicyclo[3.1.0]hexane-1-carboxamide?
(5R)-N-[(2R)-3-(1-benzothiophen-3-yl)-1-[[(2R)-1-[[(2S)-1-[(4-carbamoylpiperidin-4-yl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-3-azabicyclo[3.1.0]hexane-1-carboxamide has a molecular weight of 788.98 g/mol, XLogP of 2.20, 15 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-N-[(2R)-3-(1-benzothiophen-3-yl)-1-[[(2R)-1-[[(2S)-1-[(4-carbamoylpiperidin-4-yl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-3-azabicyclo[3.1.0]hexane-1-carboxamide is sourced from PubChem (CID 171919027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).