(2R)-1-[(2S)-2-[[(2R)-2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carboxamide

C36H40N6O5 — CID 44583428

IUPAC(2R)-1-[(2S)-2-[[(2R)-2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carboxamide
SMILESCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@@H]1C(N)=O
InChIInChI=1S/C36H40N6O5/c1-23(43)39-29(19-24-11-4-2-5-12-24)34(45)40-30(21-26-22-38-28-16-9-8-15-27(26)28)35(46)41-31(20-25-13-6-3-7-14-25)36(47)42-18-10-17-32(42)33(37)44/h2-9,11-16,22,29-32,38H,10,17-21H2,1H3,(H2,37,44)(H,39,43)(H,40,45)(H,41,46)/t29-,30+,31-,32+/m0/s1
InChIKeyFCKYLHYBJRMIPQ-MLMSKLGMSA-N
MW636.75 g/mol
LogP2.15
Rot. Bonds13

About (2R)-1-[(2S)-2-[[(2R)-2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carboxamide

(2R)-1-[(2S)-2-[[(2R)-2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carboxamide (PubChem CID 44583428) has the molecular formula C36H40N6O5 and a molecular weight of 636.75 g/mol. Its IUPAC name is (2R)-1-[(2S)-2-[[(2R)-2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2R)-1-[(2S)-2-[[(2R)-2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carboxamide
PubChem CID44583428
Molecular FormulaC36H40N6O5
Molecular Weight636.75 g/mol
Exact Mass636.31
IUPAC Name(2R)-1-[(2S)-2-[[(2R)-2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carboxamide
SMILESCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@@H]1C(N)=O
InChIInChI=1S/C36H40N6O5/c1-23(43)39-29(19-24-11-4-2-5-12-24)34(45)40-30(21-26-22-38-28-16-9-8-15-27(26)28)35(46)41-31(20-25-13-6-3-7-14-25)36(47)42-18-10-17-32(42)33(37)44/h2-9,11-16,22,29-32,38H,10,17-21H2,1H3,(H2,37,44)(H,39,43)(H,40,45)(H,41,46)/t29-,30+,31-,32+/m0/s1
InChIKeyFCKYLHYBJRMIPQ-MLMSKLGMSA-N
XLogP2.15
TPSA166.49 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500636.75
LogP ≤ 52.15
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Analyze (2R)-1-[(2S)-2-[[(2R)-2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-1-[(2S)-2-[[(2R)-2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2R)-1-[(2S)-2-[[(2R)-2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carboxamide (CID 44583428) is (2R)-1-[(2S)-2-[[(2R)-2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2R)-1-[(2S)-2-[[(2R)-2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2R)-1-[(2S)-2-[[(2R)-2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carboxamide is CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@@H]1C(N)=O.
What is the InChIKey of (2R)-1-[(2S)-2-[[(2R)-2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carboxamide?
The InChIKey is FCKYLHYBJRMIPQ-MLMSKLGMSA-N. The full InChI is InChI=1S/C36H40N6O5/c1-23(43)39-29(19-24-11-4-2-5-12-24)34(45)40-30(21-26-22-38-28-16-9-8-15-27(26)28)35(46)41-31(20-25-13-6-3-7-14-25)36(47)42-18-10-17-32(42)33(37)44/h2-9,11-16,22,29-32,38H,10,17-21H2,1H3,(H2,37,44)(H,39,43)(H,40,45)(H,41,46)/t29-,30+,31-,32+/m0/s1.
What are the key properties of (2R)-1-[(2S)-2-[[(2R)-2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carboxamide?
(2R)-1-[(2S)-2-[[(2R)-2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carboxamide has a molecular weight of 636.75 g/mol, XLogP of 2.15, 13 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[(2S)-2-[[(2R)-2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 44583428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).