(2S)-2-[[4-[3-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]phenyl]benzoyl]amino]-3-phenylpropanoic acid

C35H32N4O5 — CID 15513650

IUPAC(2S)-2-[[4-[3-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]phenyl]benzoyl]amino]-3-phenylpropanoic acid
SMILESCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)Nc1cccc(-c2ccc(C(=O)N[C@@H](Cc3ccccc3)C(=O)O)cc2)c1
InChIInChI=1S/C35H32N4O5/c1-22(40)37-31(20-27-21-36-30-13-6-5-12-29(27)30)34(42)38-28-11-7-10-26(19-28)24-14-16-25(17-15-24)33(41)39-32(35(43)44)18-23-8-3-2-4-9-23/h2-17,19,21,31-32,36H,18,20H2,1H3,(H,37,40)(H,38,42)(H,39,41)(H,43,44)/t31-,32-/m0/s1
InChIKeySXVLRRZGNNRRFR-ACHIHNKUSA-N
MW588.66 g/mol
LogP4.95
Rot. Bonds11

About (2S)-2-[[4-[3-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]phenyl]benzoyl]amino]-3-phenylpropanoic acid

(2S)-2-[[4-[3-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]phenyl]benzoyl]amino]-3-phenylpropanoic acid (PubChem CID 15513650) has the molecular formula C35H32N4O5 and a molecular weight of 588.66 g/mol. Its IUPAC name is (2S)-2-[[4-[3-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]phenyl]benzoyl]amino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name(2S)-2-[[4-[3-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]phenyl]benzoyl]amino]-3-phenylpropanoic acid
PubChem CID15513650
Molecular FormulaC35H32N4O5
Molecular Weight588.66 g/mol
Exact Mass588.24
IUPAC Name(2S)-2-[[4-[3-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]phenyl]benzoyl]amino]-3-phenylpropanoic acid
SMILESCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)Nc1cccc(-c2ccc(C(=O)N[C@@H](Cc3ccccc3)C(=O)O)cc2)c1
InChIInChI=1S/C35H32N4O5/c1-22(40)37-31(20-27-21-36-30-13-6-5-12-29(27)30)34(42)38-28-11-7-10-26(19-28)24-14-16-25(17-15-24)33(41)39-32(35(43)44)18-23-8-3-2-4-9-23/h2-17,19,21,31-32,36H,18,20H2,1H3,(H,37,40)(H,38,42)(H,39,41)(H,43,44)/t31-,32-/m0/s1
InChIKeySXVLRRZGNNRRFR-ACHIHNKUSA-N
XLogP4.95
TPSA140.39 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500588.66
LogP ≤ 54.95
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-[3-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]phenyl]benzoyl]amino]-3-phenylpropanoic acid?
The IUPAC name of (2S)-2-[[4-[3-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]phenyl]benzoyl]amino]-3-phenylpropanoic acid (CID 15513650) is (2S)-2-[[4-[3-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]phenyl]benzoyl]amino]-3-phenylpropanoic acid.
What is the SMILES notation for (2S)-2-[[4-[3-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]phenyl]benzoyl]amino]-3-phenylpropanoic acid?
The canonical SMILES for (2S)-2-[[4-[3-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]phenyl]benzoyl]amino]-3-phenylpropanoic acid is CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)Nc1cccc(-c2ccc(C(=O)N[C@@H](Cc3ccccc3)C(=O)O)cc2)c1.
What is the InChIKey of (2S)-2-[[4-[3-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]phenyl]benzoyl]amino]-3-phenylpropanoic acid?
The InChIKey is SXVLRRZGNNRRFR-ACHIHNKUSA-N. The full InChI is InChI=1S/C35H32N4O5/c1-22(40)37-31(20-27-21-36-30-13-6-5-12-29(27)30)34(42)38-28-11-7-10-26(19-28)24-14-16-25(17-15-24)33(41)39-32(35(43)44)18-23-8-3-2-4-9-23/h2-17,19,21,31-32,36H,18,20H2,1H3,(H,37,40)(H,38,42)(H,39,41)(H,43,44)/t31-,32-/m0/s1.
What are the key properties of (2S)-2-[[4-[3-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]phenyl]benzoyl]amino]-3-phenylpropanoic acid?
(2S)-2-[[4-[3-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]phenyl]benzoyl]amino]-3-phenylpropanoic acid has a molecular weight of 588.66 g/mol, XLogP of 4.95, 11 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[4-[3-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]phenyl]benzoyl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 15513650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).