pyridin-2-ylmethyl N-[2-[[[3-[[(2S)-4-amino-4-oxo-2-(quinoline-2-carbonylamino)butanoyl]amino]-2-hydroxy-4-phenylbutyl]-propan-2-ylamino]carbamoyl]phenyl]carbamate

C41H44N8O7 — CID 59960668

IUPACpyridin-2-ylmethyl N-[2-[[[3-[[(2S)-4-amino-4-oxo-2-(quinoline-2-carbonylamino)butanoyl]amino]-2-hydroxy-4-phenylbutyl]-propan-2-ylamino]carbamoyl]phenyl]carbamate
SMILESCC(C)N(CC(O)C(Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)c1ccc2ccccc2n1)NC(=O)c1ccccc1NC(=O)OCc1ccccn1
InChIInChI=1S/C41H44N8O7/c1-26(2)49(48-38(52)30-16-7-9-18-32(30)47-41(55)56-25-29-15-10-11-21-43-29)24-36(50)34(22-27-12-4-3-5-13-27)45-40(54)35(23-37(42)51)46-39(53)33-20-19-28-14-6-8-17-31(28)44-33/h3-21,26,34-36,50H,22-25H2,1-2H3,(H2,42,51)(H,45,54)(H,46,53)(H,47,55)(H,48,52)/t34?,35-,36?/m0/s1
InChIKeyITXXVCJPRFJCRC-QRMJXLNNSA-N
MW760.85 g/mol
LogP3.50
Rot. Bonds17

About pyridin-2-ylmethyl N-[2-[[[3-[[(2S)-4-amino-4-oxo-2-(quinoline-2-carbonylamino)butanoyl]amino]-2-hydroxy-4-phenylbutyl]-propan-2-ylamino]carbamoyl]phenyl]carbamate

pyridin-2-ylmethyl N-[2-[[[3-[[(2S)-4-amino-4-oxo-2-(quinoline-2-carbonylamino)butanoyl]amino]-2-hydroxy-4-phenylbutyl]-propan-2-ylamino]carbamoyl]phenyl]carbamate (PubChem CID 59960668) has the molecular formula C41H44N8O7 and a molecular weight of 760.85 g/mol. Its IUPAC name is pyridin-2-ylmethyl N-[2-[[[3-[[(2S)-4-amino-4-oxo-2-(quinoline-2-carbonylamino)butanoyl]amino]-2-hydroxy-4-phenylbutyl]-propan-2-ylamino]carbamoyl]phenyl]carbamate.

Molecular Properties

Compound Namepyridin-2-ylmethyl N-[2-[[[3-[[(2S)-4-amino-4-oxo-2-(quinoline-2-carbonylamino)butanoyl]amino]-2-hydroxy-4-phenylbutyl]-propan-2-ylamino]carbamoyl]phenyl]carbamate
PubChem CID59960668
Molecular FormulaC41H44N8O7
Molecular Weight760.85 g/mol
Exact Mass760.33
IUPAC Namepyridin-2-ylmethyl N-[2-[[[3-[[(2S)-4-amino-4-oxo-2-(quinoline-2-carbonylamino)butanoyl]amino]-2-hydroxy-4-phenylbutyl]-propan-2-ylamino]carbamoyl]phenyl]carbamate
SMILESCC(C)N(CC(O)C(Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)c1ccc2ccccc2n1)NC(=O)c1ccccc1NC(=O)OCc1ccccn1
InChIInChI=1S/C41H44N8O7/c1-26(2)49(48-38(52)30-16-7-9-18-32(30)47-41(55)56-25-29-15-10-11-21-43-29)24-36(50)34(22-27-12-4-3-5-13-27)45-40(54)35(23-37(42)51)46-39(53)33-20-19-28-14-6-8-17-31(28)44-33/h3-21,26,34-36,50H,22-25H2,1-2H3,(H2,42,51)(H,45,54)(H,46,53)(H,47,55)(H,48,52)/t34?,35-,36?/m0/s1
InChIKeyITXXVCJPRFJCRC-QRMJXLNNSA-N
XLogP3.50
TPSA217.97 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds17
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500760.85
LogP ≤ 53.50
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of pyridin-2-ylmethyl N-[2-[[[3-[[(2S)-4-amino-4-oxo-2-(quinoline-2-carbonylamino)butanoyl]amino]-2-hydroxy-4-phenylbutyl]-propan-2-ylamino]carbamoyl]phenyl]carbamate?
The IUPAC name of pyridin-2-ylmethyl N-[2-[[[3-[[(2S)-4-amino-4-oxo-2-(quinoline-2-carbonylamino)butanoyl]amino]-2-hydroxy-4-phenylbutyl]-propan-2-ylamino]carbamoyl]phenyl]carbamate (CID 59960668) is pyridin-2-ylmethyl N-[2-[[[3-[[(2S)-4-amino-4-oxo-2-(quinoline-2-carbonylamino)butanoyl]amino]-2-hydroxy-4-phenylbutyl]-propan-2-ylamino]carbamoyl]phenyl]carbamate.
What is the SMILES notation for pyridin-2-ylmethyl N-[2-[[[3-[[(2S)-4-amino-4-oxo-2-(quinoline-2-carbonylamino)butanoyl]amino]-2-hydroxy-4-phenylbutyl]-propan-2-ylamino]carbamoyl]phenyl]carbamate?
The canonical SMILES for pyridin-2-ylmethyl N-[2-[[[3-[[(2S)-4-amino-4-oxo-2-(quinoline-2-carbonylamino)butanoyl]amino]-2-hydroxy-4-phenylbutyl]-propan-2-ylamino]carbamoyl]phenyl]carbamate is CC(C)N(CC(O)C(Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)c1ccc2ccccc2n1)NC(=O)c1ccccc1NC(=O)OCc1ccccn1.
What is the InChIKey of pyridin-2-ylmethyl N-[2-[[[3-[[(2S)-4-amino-4-oxo-2-(quinoline-2-carbonylamino)butanoyl]amino]-2-hydroxy-4-phenylbutyl]-propan-2-ylamino]carbamoyl]phenyl]carbamate?
The InChIKey is ITXXVCJPRFJCRC-QRMJXLNNSA-N. The full InChI is InChI=1S/C41H44N8O7/c1-26(2)49(48-38(52)30-16-7-9-18-32(30)47-41(55)56-25-29-15-10-11-21-43-29)24-36(50)34(22-27-12-4-3-5-13-27)45-40(54)35(23-37(42)51)46-39(53)33-20-19-28-14-6-8-17-31(28)44-33/h3-21,26,34-36,50H,22-25H2,1-2H3,(H2,42,51)(H,45,54)(H,46,53)(H,47,55)(H,48,52)/t34?,35-,36?/m0/s1.
What are the key properties of pyridin-2-ylmethyl N-[2-[[[3-[[(2S)-4-amino-4-oxo-2-(quinoline-2-carbonylamino)butanoyl]amino]-2-hydroxy-4-phenylbutyl]-propan-2-ylamino]carbamoyl]phenyl]carbamate?
pyridin-2-ylmethyl N-[2-[[[3-[[(2S)-4-amino-4-oxo-2-(quinoline-2-carbonylamino)butanoyl]amino]-2-hydroxy-4-phenylbutyl]-propan-2-ylamino]carbamoyl]phenyl]carbamate has a molecular weight of 760.85 g/mol, XLogP of 3.50, 17 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for pyridin-2-ylmethyl N-[2-[[[3-[[(2S)-4-amino-4-oxo-2-(quinoline-2-carbonylamino)butanoyl]amino]-2-hydroxy-4-phenylbutyl]-propan-2-ylamino]carbamoyl]phenyl]carbamate is sourced from PubChem (CID 59960668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).