(2S)-2-[[(2S)-2-amino-3-(5-hydroxy-1H-indol-3-yl)propanoyl]amino]-3-(4-chlorophenyl)-N-[(2S)-1-[2-(5-fluoro-1H-indol-3-yl)ethylamino]-1-oxo-3-pyridin-4-ylpropan-2-yl]propanamide

C38H37ClFN7O4 — CID 122661605

IUPAC(2S)-2-[[(2S)-2-amino-3-(5-hydroxy-1H-indol-3-yl)propanoyl]amino]-3-(4-chlorophenyl)-N-[(2S)-1-[2-(5-fluoro-1H-indol-3-yl)ethylamino]-1-oxo-3-pyridin-4-ylpropan-2-yl]propanamide
SMILESN[C@@H](Cc1c[nH]c2ccc(O)cc12)C(=O)N[C@@H](Cc1ccc(Cl)cc1)C(=O)N[C@@H](Cc1ccncc1)C(=O)NCCc1c[nH]c2ccc(F)cc12
InChIInChI=1S/C38H37ClFN7O4/c39-26-3-1-22(2-4-26)15-35(46-36(49)31(41)17-25-21-45-33-8-6-28(48)19-30(25)33)38(51)47-34(16-23-9-12-42-13-10-23)37(50)43-14-11-24-20-44-32-7-5-27(40)18-29(24)32/h1-10,12-13,18-21,31,34-35,44-45,48H,11,14-17,41H2,(H,43,50)(H,46,49)(H,47,51)/t31-,34-,35-/m0/s1
InChIKeyPLIWWAVDKCRWBD-NNUTVPELSA-N
MW710.21 g/mol
LogP4.23
Rot. Bonds14

About (2S)-2-[[(2S)-2-amino-3-(5-hydroxy-1H-indol-3-yl)propanoyl]amino]-3-(4-chlorophenyl)-N-[(2S)-1-[2-(5-fluoro-1H-indol-3-yl)ethylamino]-1-oxo-3-pyridin-4-ylpropan-2-yl]propanamide

(2S)-2-[[(2S)-2-amino-3-(5-hydroxy-1H-indol-3-yl)propanoyl]amino]-3-(4-chlorophenyl)-N-[(2S)-1-[2-(5-fluoro-1H-indol-3-yl)ethylamino]-1-oxo-3-pyridin-4-ylpropan-2-yl]propanamide (PubChem CID 122661605) has the molecular formula C38H37ClFN7O4 and a molecular weight of 710.21 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-amino-3-(5-hydroxy-1H-indol-3-yl)propanoyl]amino]-3-(4-chlorophenyl)-N-[(2S)-1-[2-(5-fluoro-1H-indol-3-yl)ethylamino]-1-oxo-3-pyridin-4-ylpropan-2-yl]propanamide.

Molecular Properties

Compound Name(2S)-2-[[(2S)-2-amino-3-(5-hydroxy-1H-indol-3-yl)propanoyl]amino]-3-(4-chlorophenyl)-N-[(2S)-1-[2-(5-fluoro-1H-indol-3-yl)ethylamino]-1-oxo-3-pyridin-4-ylpropan-2-yl]propanamide
PubChem CID122661605
Molecular FormulaC38H37ClFN7O4
Molecular Weight710.21 g/mol
Exact Mass709.26
IUPAC Name(2S)-2-[[(2S)-2-amino-3-(5-hydroxy-1H-indol-3-yl)propanoyl]amino]-3-(4-chlorophenyl)-N-[(2S)-1-[2-(5-fluoro-1H-indol-3-yl)ethylamino]-1-oxo-3-pyridin-4-ylpropan-2-yl]propanamide
SMILESN[C@@H](Cc1c[nH]c2ccc(O)cc12)C(=O)N[C@@H](Cc1ccc(Cl)cc1)C(=O)N[C@@H](Cc1ccncc1)C(=O)NCCc1c[nH]c2ccc(F)cc12
InChIInChI=1S/C38H37ClFN7O4/c39-26-3-1-22(2-4-26)15-35(46-36(49)31(41)17-25-21-45-33-8-6-28(48)19-30(25)33)38(51)47-34(16-23-9-12-42-13-10-23)37(50)43-14-11-24-20-44-32-7-5-27(40)18-29(24)32/h1-10,12-13,18-21,31,34-35,44-45,48H,11,14-17,41H2,(H,43,50)(H,46,49)(H,47,51)/t31-,34-,35-/m0/s1
InChIKeyPLIWWAVDKCRWBD-NNUTVPELSA-N
XLogP4.23
TPSA178.02 Ų
H-Bond Donors7
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500710.21
LogP ≤ 54.23
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-amino-3-(5-hydroxy-1H-indol-3-yl)propanoyl]amino]-3-(4-chlorophenyl)-N-[(2S)-1-[2-(5-fluoro-1H-indol-3-yl)ethylamino]-1-oxo-3-pyridin-4-ylpropan-2-yl]propanamide?
The IUPAC name of (2S)-2-[[(2S)-2-amino-3-(5-hydroxy-1H-indol-3-yl)propanoyl]amino]-3-(4-chlorophenyl)-N-[(2S)-1-[2-(5-fluoro-1H-indol-3-yl)ethylamino]-1-oxo-3-pyridin-4-ylpropan-2-yl]propanamide (CID 122661605) is (2S)-2-[[(2S)-2-amino-3-(5-hydroxy-1H-indol-3-yl)propanoyl]amino]-3-(4-chlorophenyl)-N-[(2S)-1-[2-(5-fluoro-1H-indol-3-yl)ethylamino]-1-oxo-3-pyridin-4-ylpropan-2-yl]propanamide.
What is the SMILES notation for (2S)-2-[[(2S)-2-amino-3-(5-hydroxy-1H-indol-3-yl)propanoyl]amino]-3-(4-chlorophenyl)-N-[(2S)-1-[2-(5-fluoro-1H-indol-3-yl)ethylamino]-1-oxo-3-pyridin-4-ylpropan-2-yl]propanamide?
The canonical SMILES for (2S)-2-[[(2S)-2-amino-3-(5-hydroxy-1H-indol-3-yl)propanoyl]amino]-3-(4-chlorophenyl)-N-[(2S)-1-[2-(5-fluoro-1H-indol-3-yl)ethylamino]-1-oxo-3-pyridin-4-ylpropan-2-yl]propanamide is N[C@@H](Cc1c[nH]c2ccc(O)cc12)C(=O)N[C@@H](Cc1ccc(Cl)cc1)C(=O)N[C@@H](Cc1ccncc1)C(=O)NCCc1c[nH]c2ccc(F)cc12.
What is the InChIKey of (2S)-2-[[(2S)-2-amino-3-(5-hydroxy-1H-indol-3-yl)propanoyl]amino]-3-(4-chlorophenyl)-N-[(2S)-1-[2-(5-fluoro-1H-indol-3-yl)ethylamino]-1-oxo-3-pyridin-4-ylpropan-2-yl]propanamide?
The InChIKey is PLIWWAVDKCRWBD-NNUTVPELSA-N. The full InChI is InChI=1S/C38H37ClFN7O4/c39-26-3-1-22(2-4-26)15-35(46-36(49)31(41)17-25-21-45-33-8-6-28(48)19-30(25)33)38(51)47-34(16-23-9-12-42-13-10-23)37(50)43-14-11-24-20-44-32-7-5-27(40)18-29(24)32/h1-10,12-13,18-21,31,34-35,44-45,48H,11,14-17,41H2,(H,43,50)(H,46,49)(H,47,51)/t31-,34-,35-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-2-amino-3-(5-hydroxy-1H-indol-3-yl)propanoyl]amino]-3-(4-chlorophenyl)-N-[(2S)-1-[2-(5-fluoro-1H-indol-3-yl)ethylamino]-1-oxo-3-pyridin-4-ylpropan-2-yl]propanamide?
(2S)-2-[[(2S)-2-amino-3-(5-hydroxy-1H-indol-3-yl)propanoyl]amino]-3-(4-chlorophenyl)-N-[(2S)-1-[2-(5-fluoro-1H-indol-3-yl)ethylamino]-1-oxo-3-pyridin-4-ylpropan-2-yl]propanamide has a molecular weight of 710.21 g/mol, XLogP of 4.23, 14 rotatable bonds, 7 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-2-amino-3-(5-hydroxy-1H-indol-3-yl)propanoyl]amino]-3-(4-chlorophenyl)-N-[(2S)-1-[2-(5-fluoro-1H-indol-3-yl)ethylamino]-1-oxo-3-pyridin-4-ylpropan-2-yl]propanamide is sourced from PubChem (CID 122661605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).