4-[[(2S)-2-[[(2R)-2-[[(2R)-2-[(4-aminopiperidine-4-carbonyl)amino]-3-(1-benzothiophen-3-yl)propanoyl]amino]-3-naphthalen-1-ylpropanoyl]amino]-3-phenylpropanoyl]amino]piperidine-4-carboxamide

C45H52N8O5S — CID 53482993

IUPAC4-[[(2S)-2-[[(2R)-2-[[(2R)-2-[(4-aminopiperidine-4-carbonyl)amino]-3-(1-benzothiophen-3-yl)propanoyl]amino]-3-naphthalen-1-ylpropanoyl]amino]-3-phenylpropanoyl]amino]piperidine-4-carboxamide
SMILESNC(=O)C1(NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](Cc2cccc3ccccc23)NC(=O)[C@@H](Cc2csc3ccccc23)NC(=O)C2(N)CCNCC2)CCNCC1
InChIInChI=1S/C45H52N8O5S/c46-42(57)45(19-23-49-24-20-45)53-41(56)35(25-29-9-2-1-3-10-29)50-39(54)36(26-31-13-8-12-30-11-4-5-14-33(30)31)51-40(55)37(52-43(58)44(47)17-21-48-22-18-44)27-32-28-59-38-16-7-6-15-34(32)38/h1-16,28,35-37,48-49H,17-27,47H2,(H2,46,57)(H,50,54)(H,51,55)(H,52,58)(H,53,56)/t35-,36+,37+/m0/s1
InChIKeyDOAKDMUDVYRLNH-HKIDPNTFSA-N
MW817.03 g/mol
LogP2.34
Rot. Bonds15

About 4-[[(2S)-2-[[(2R)-2-[[(2R)-2-[(4-aminopiperidine-4-carbonyl)amino]-3-(1-benzothiophen-3-yl)propanoyl]amino]-3-naphthalen-1-ylpropanoyl]amino]-3-phenylpropanoyl]amino]piperidine-4-carboxamide

4-[[(2S)-2-[[(2R)-2-[[(2R)-2-[(4-aminopiperidine-4-carbonyl)amino]-3-(1-benzothiophen-3-yl)propanoyl]amino]-3-naphthalen-1-ylpropanoyl]amino]-3-phenylpropanoyl]amino]piperidine-4-carboxamide (PubChem CID 53482993) has the molecular formula C45H52N8O5S and a molecular weight of 817.03 g/mol. Its IUPAC name is 4-[[(2S)-2-[[(2R)-2-[[(2R)-2-[(4-aminopiperidine-4-carbonyl)amino]-3-(1-benzothiophen-3-yl)propanoyl]amino]-3-naphthalen-1-ylpropanoyl]amino]-3-phenylpropanoyl]amino]piperidine-4-carboxamide.

Molecular Properties

Compound Name4-[[(2S)-2-[[(2R)-2-[[(2R)-2-[(4-aminopiperidine-4-carbonyl)amino]-3-(1-benzothiophen-3-yl)propanoyl]amino]-3-naphthalen-1-ylpropanoyl]amino]-3-phenylpropanoyl]amino]piperidine-4-carboxamide
PubChem CID53482993
Molecular FormulaC45H52N8O5S
Molecular Weight817.03 g/mol
Exact Mass816.38
IUPAC Name4-[[(2S)-2-[[(2R)-2-[[(2R)-2-[(4-aminopiperidine-4-carbonyl)amino]-3-(1-benzothiophen-3-yl)propanoyl]amino]-3-naphthalen-1-ylpropanoyl]amino]-3-phenylpropanoyl]amino]piperidine-4-carboxamide
SMILESNC(=O)C1(NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](Cc2cccc3ccccc23)NC(=O)[C@@H](Cc2csc3ccccc23)NC(=O)C2(N)CCNCC2)CCNCC1
InChIInChI=1S/C45H52N8O5S/c46-42(57)45(19-23-49-24-20-45)53-41(56)35(25-29-9-2-1-3-10-29)50-39(54)36(26-31-13-8-12-30-11-4-5-14-33(30)31)51-40(55)37(52-43(58)44(47)17-21-48-22-18-44)27-32-28-59-38-16-7-6-15-34(32)38/h1-16,28,35-37,48-49H,17-27,47H2,(H2,46,57)(H,50,54)(H,51,55)(H,52,58)(H,53,56)/t35-,36+,37+/m0/s1
InChIKeyDOAKDMUDVYRLNH-HKIDPNTFSA-N
XLogP2.34
TPSA209.57 Ų
H-Bond Donors8
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500817.03
LogP ≤ 52.34
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 109

Analyze 4-[[(2S)-2-[[(2R)-2-[[(2R)-2-[(4-aminopiperidine-4-carbonyl)amino]-3-(1-benzothiophen-3-yl)propanoyl]amino]-3-naphthalen-1-ylpropanoyl]amino]-3-phenylpropanoyl]amino]piperidine-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[(2S)-2-[[(2R)-2-[[(2R)-2-[(4-aminopiperidine-4-carbonyl)amino]-3-(1-benzothiophen-3-yl)propanoyl]amino]-3-naphthalen-1-ylpropanoyl]amino]-3-phenylpropanoyl]amino]piperidine-4-carboxamide?
The IUPAC name of 4-[[(2S)-2-[[(2R)-2-[[(2R)-2-[(4-aminopiperidine-4-carbonyl)amino]-3-(1-benzothiophen-3-yl)propanoyl]amino]-3-naphthalen-1-ylpropanoyl]amino]-3-phenylpropanoyl]amino]piperidine-4-carboxamide (CID 53482993) is 4-[[(2S)-2-[[(2R)-2-[[(2R)-2-[(4-aminopiperidine-4-carbonyl)amino]-3-(1-benzothiophen-3-yl)propanoyl]amino]-3-naphthalen-1-ylpropanoyl]amino]-3-phenylpropanoyl]amino]piperidine-4-carboxamide.
What is the SMILES notation for 4-[[(2S)-2-[[(2R)-2-[[(2R)-2-[(4-aminopiperidine-4-carbonyl)amino]-3-(1-benzothiophen-3-yl)propanoyl]amino]-3-naphthalen-1-ylpropanoyl]amino]-3-phenylpropanoyl]amino]piperidine-4-carboxamide?
The canonical SMILES for 4-[[(2S)-2-[[(2R)-2-[[(2R)-2-[(4-aminopiperidine-4-carbonyl)amino]-3-(1-benzothiophen-3-yl)propanoyl]amino]-3-naphthalen-1-ylpropanoyl]amino]-3-phenylpropanoyl]amino]piperidine-4-carboxamide is NC(=O)C1(NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](Cc2cccc3ccccc23)NC(=O)[C@@H](Cc2csc3ccccc23)NC(=O)C2(N)CCNCC2)CCNCC1.
What is the InChIKey of 4-[[(2S)-2-[[(2R)-2-[[(2R)-2-[(4-aminopiperidine-4-carbonyl)amino]-3-(1-benzothiophen-3-yl)propanoyl]amino]-3-naphthalen-1-ylpropanoyl]amino]-3-phenylpropanoyl]amino]piperidine-4-carboxamide?
The InChIKey is DOAKDMUDVYRLNH-HKIDPNTFSA-N. The full InChI is InChI=1S/C45H52N8O5S/c46-42(57)45(19-23-49-24-20-45)53-41(56)35(25-29-9-2-1-3-10-29)50-39(54)36(26-31-13-8-12-30-11-4-5-14-33(30)31)51-40(55)37(52-43(58)44(47)17-21-48-22-18-44)27-32-28-59-38-16-7-6-15-34(32)38/h1-16,28,35-37,48-49H,17-27,47H2,(H2,46,57)(H,50,54)(H,51,55)(H,52,58)(H,53,56)/t35-,36+,37+/m0/s1.
What are the key properties of 4-[[(2S)-2-[[(2R)-2-[[(2R)-2-[(4-aminopiperidine-4-carbonyl)amino]-3-(1-benzothiophen-3-yl)propanoyl]amino]-3-naphthalen-1-ylpropanoyl]amino]-3-phenylpropanoyl]amino]piperidine-4-carboxamide?
4-[[(2S)-2-[[(2R)-2-[[(2R)-2-[(4-aminopiperidine-4-carbonyl)amino]-3-(1-benzothiophen-3-yl)propanoyl]amino]-3-naphthalen-1-ylpropanoyl]amino]-3-phenylpropanoyl]amino]piperidine-4-carboxamide has a molecular weight of 817.03 g/mol, XLogP of 2.34, 15 rotatable bonds, 8 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2S)-2-[[(2R)-2-[[(2R)-2-[(4-aminopiperidine-4-carbonyl)amino]-3-(1-benzothiophen-3-yl)propanoyl]amino]-3-naphthalen-1-ylpropanoyl]amino]-3-phenylpropanoyl]amino]piperidine-4-carboxamide is sourced from PubChem (CID 53482993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).