(2S)-3-(1H-indol-3-yl)-2-[3-[(1R,3R)-3-[[(2S)-3-(1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]-2-oxocyclohexyl]propanoylamino]propanoic acid

C39H41N5O7 — CID 10723324

IUPAC(2S)-3-(1H-indol-3-yl)-2-[3-[(1R,3R)-3-[[(2S)-3-(1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]-2-oxocyclohexyl]propanoylamino]propanoic acid
SMILESO=C(CC[C@H]1CCC[C@@H](NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)OCc2ccccc2)C1=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
InChIInChI=1S/C39H41N5O7/c45-35(42-34(38(48)49)20-27-22-41-31-15-7-5-13-29(27)31)18-17-25-11-8-16-32(36(25)46)43-37(47)33(19-26-21-40-30-14-6-4-12-28(26)30)44-39(50)51-23-24-9-2-1-3-10-24/h1-7,9-10,12-15,21-22,25,32-34,40-41H,8,11,16-20,23H2,(H,42,45)(H,43,47)(H,44,50)(H,48,49)/t25-,32-,33+,34+/m1/s1
InChIKeyISIFFAWUROEFAE-AEBAATFDSA-N
MW691.79 g/mol
LogP4.93
Rot. Bonds14

About (2S)-3-(1H-indol-3-yl)-2-[3-[(1R,3R)-3-[[(2S)-3-(1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]-2-oxocyclohexyl]propanoylamino]propanoic acid

(2S)-3-(1H-indol-3-yl)-2-[3-[(1R,3R)-3-[[(2S)-3-(1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]-2-oxocyclohexyl]propanoylamino]propanoic acid (PubChem CID 10723324) has the molecular formula C39H41N5O7 and a molecular weight of 691.79 g/mol. Its IUPAC name is (2S)-3-(1H-indol-3-yl)-2-[3-[(1R,3R)-3-[[(2S)-3-(1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]-2-oxocyclohexyl]propanoylamino]propanoic acid.

Molecular Properties

Compound Name(2S)-3-(1H-indol-3-yl)-2-[3-[(1R,3R)-3-[[(2S)-3-(1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]-2-oxocyclohexyl]propanoylamino]propanoic acid
PubChem CID10723324
Molecular FormulaC39H41N5O7
Molecular Weight691.79 g/mol
Exact Mass691.30
IUPAC Name(2S)-3-(1H-indol-3-yl)-2-[3-[(1R,3R)-3-[[(2S)-3-(1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]-2-oxocyclohexyl]propanoylamino]propanoic acid
SMILESO=C(CC[C@H]1CCC[C@@H](NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)OCc2ccccc2)C1=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
InChIInChI=1S/C39H41N5O7/c45-35(42-34(38(48)49)20-27-22-41-31-15-7-5-13-29(27)31)18-17-25-11-8-16-32(36(25)46)43-37(47)33(19-26-21-40-30-14-6-4-12-28(26)30)44-39(50)51-23-24-9-2-1-3-10-24/h1-7,9-10,12-15,21-22,25,32-34,40-41H,8,11,16-20,23H2,(H,42,45)(H,43,47)(H,44,50)(H,48,49)/t25-,32-,33+,34+/m1/s1
InChIKeyISIFFAWUROEFAE-AEBAATFDSA-N
XLogP4.93
TPSA182.48 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500691.79
LogP ≤ 54.93
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Analyze (2S)-3-(1H-indol-3-yl)-2-[3-[(1R,3R)-3-[[(2S)-3-(1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]-2-oxocyclohexyl]propanoylamino]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-(1H-indol-3-yl)-2-[3-[(1R,3R)-3-[[(2S)-3-(1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]-2-oxocyclohexyl]propanoylamino]propanoic acid?
The IUPAC name of (2S)-3-(1H-indol-3-yl)-2-[3-[(1R,3R)-3-[[(2S)-3-(1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]-2-oxocyclohexyl]propanoylamino]propanoic acid (CID 10723324) is (2S)-3-(1H-indol-3-yl)-2-[3-[(1R,3R)-3-[[(2S)-3-(1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]-2-oxocyclohexyl]propanoylamino]propanoic acid.
What is the SMILES notation for (2S)-3-(1H-indol-3-yl)-2-[3-[(1R,3R)-3-[[(2S)-3-(1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]-2-oxocyclohexyl]propanoylamino]propanoic acid?
The canonical SMILES for (2S)-3-(1H-indol-3-yl)-2-[3-[(1R,3R)-3-[[(2S)-3-(1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]-2-oxocyclohexyl]propanoylamino]propanoic acid is O=C(CC[C@H]1CCC[C@@H](NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)OCc2ccccc2)C1=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O.
What is the InChIKey of (2S)-3-(1H-indol-3-yl)-2-[3-[(1R,3R)-3-[[(2S)-3-(1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]-2-oxocyclohexyl]propanoylamino]propanoic acid?
The InChIKey is ISIFFAWUROEFAE-AEBAATFDSA-N. The full InChI is InChI=1S/C39H41N5O7/c45-35(42-34(38(48)49)20-27-22-41-31-15-7-5-13-29(27)31)18-17-25-11-8-16-32(36(25)46)43-37(47)33(19-26-21-40-30-14-6-4-12-28(26)30)44-39(50)51-23-24-9-2-1-3-10-24/h1-7,9-10,12-15,21-22,25,32-34,40-41H,8,11,16-20,23H2,(H,42,45)(H,43,47)(H,44,50)(H,48,49)/t25-,32-,33+,34+/m1/s1.
What are the key properties of (2S)-3-(1H-indol-3-yl)-2-[3-[(1R,3R)-3-[[(2S)-3-(1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]-2-oxocyclohexyl]propanoylamino]propanoic acid?
(2S)-3-(1H-indol-3-yl)-2-[3-[(1R,3R)-3-[[(2S)-3-(1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]-2-oxocyclohexyl]propanoylamino]propanoic acid has a molecular weight of 691.79 g/mol, XLogP of 4.93, 14 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(1H-indol-3-yl)-2-[3-[(1R,3R)-3-[[(2S)-3-(1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]-2-oxocyclohexyl]propanoylamino]propanoic acid is sourced from PubChem (CID 10723324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).