(2R,3S)-4-cyclohexyl-2-hydroxy-3-[[(2S)-2-[[(2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]hexanoyl]amino]butanoic acid

C32H48N4O7 — CID 67873914

IUPAC(2R,3S)-4-cyclohexyl-2-hydroxy-3-[[(2S)-2-[[(2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]hexanoyl]amino]butanoic acid
SMILESCCCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)OC(C)(C)C)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)C(=O)O
InChIInChI=1S/C32H48N4O7/c1-5-6-15-24(28(38)35-25(27(37)30(40)41)17-20-12-8-7-9-13-20)34-29(39)26(36-31(42)43-32(2,3)4)18-21-19-33-23-16-11-10-14-22(21)23/h10-11,14,16,19-20,24-27,33,37H,5-9,12-13,15,17-18H2,1-4H3,(H,34,39)(H,35,38)(H,36,42)(H,40,41)/t24-,25-,26-,27+/m0/s1
InChIKeyRPNHKKHAZRNIHL-YIPNQBBMSA-N
MW600.76 g/mol
LogP4.18
Rot. Bonds14

About (2R,3S)-4-cyclohexyl-2-hydroxy-3-[[(2S)-2-[[(2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]hexanoyl]amino]butanoic acid

(2R,3S)-4-cyclohexyl-2-hydroxy-3-[[(2S)-2-[[(2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]hexanoyl]amino]butanoic acid (PubChem CID 67873914) has the molecular formula C32H48N4O7 and a molecular weight of 600.76 g/mol. Its IUPAC name is (2R,3S)-4-cyclohexyl-2-hydroxy-3-[[(2S)-2-[[(2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]hexanoyl]amino]butanoic acid.

Molecular Properties

Compound Name(2R,3S)-4-cyclohexyl-2-hydroxy-3-[[(2S)-2-[[(2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]hexanoyl]amino]butanoic acid
PubChem CID67873914
Molecular FormulaC32H48N4O7
Molecular Weight600.76 g/mol
Exact Mass600.35
IUPAC Name(2R,3S)-4-cyclohexyl-2-hydroxy-3-[[(2S)-2-[[(2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]hexanoyl]amino]butanoic acid
SMILESCCCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)OC(C)(C)C)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)C(=O)O
InChIInChI=1S/C32H48N4O7/c1-5-6-15-24(28(38)35-25(27(37)30(40)41)17-20-12-8-7-9-13-20)34-29(39)26(36-31(42)43-32(2,3)4)18-21-19-33-23-16-11-10-14-22(21)23/h10-11,14,16,19-20,24-27,33,37H,5-9,12-13,15,17-18H2,1-4H3,(H,34,39)(H,35,38)(H,36,42)(H,40,41)/t24-,25-,26-,27+/m0/s1
InChIKeyRPNHKKHAZRNIHL-YIPNQBBMSA-N
XLogP4.18
TPSA169.85 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.76
LogP ≤ 54.18
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Analyze (2R,3S)-4-cyclohexyl-2-hydroxy-3-[[(2S)-2-[[(2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]hexanoyl]amino]butanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl N-[(2S)-1-(cyclopentylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate
CID 10666931
(2S)-2-[[(2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]pentanedioic acid
CID 91287031
2-[[3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoic acid
CID 3711766
tert-butyl N-[(2R)-1-[[(2R)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate
CID 131724766
methyl (2S)-3-(1H-indol-3-yl)-2-[[(2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoate
CID 15755404
(4-nitrophenyl)methyl (2R)-2-[[(2R)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]hexanoate
CID 166640140
(2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;hydrochloride
CID 141497197
tert-butyl N-[1-[[(2S)-1-[[(2S)-1-[[(2S,3S)-1-cyclohexyl-3,4-dihydroxy-4-methylpentan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]piperidin-4-yl]carbamate
CID 15021691
(2S)-2-[[(2R)-3-(1H-indol-3-yl)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]propanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoic acid
CID 13391310
(2S)-2-[[(2R)-2-[[(2S)-5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoic acid
CID 15755327
tert-butyl N-[(2R)-1-hydrazinyl-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate
CID 7109658
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 175884599

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-4-cyclohexyl-2-hydroxy-3-[[(2S)-2-[[(2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]hexanoyl]amino]butanoic acid?
The IUPAC name of (2R,3S)-4-cyclohexyl-2-hydroxy-3-[[(2S)-2-[[(2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]hexanoyl]amino]butanoic acid (CID 67873914) is (2R,3S)-4-cyclohexyl-2-hydroxy-3-[[(2S)-2-[[(2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]hexanoyl]amino]butanoic acid.
What is the SMILES notation for (2R,3S)-4-cyclohexyl-2-hydroxy-3-[[(2S)-2-[[(2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]hexanoyl]amino]butanoic acid?
The canonical SMILES for (2R,3S)-4-cyclohexyl-2-hydroxy-3-[[(2S)-2-[[(2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]hexanoyl]amino]butanoic acid is CCCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)OC(C)(C)C)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)C(=O)O.
What is the InChIKey of (2R,3S)-4-cyclohexyl-2-hydroxy-3-[[(2S)-2-[[(2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]hexanoyl]amino]butanoic acid?
The InChIKey is RPNHKKHAZRNIHL-YIPNQBBMSA-N. The full InChI is InChI=1S/C32H48N4O7/c1-5-6-15-24(28(38)35-25(27(37)30(40)41)17-20-12-8-7-9-13-20)34-29(39)26(36-31(42)43-32(2,3)4)18-21-19-33-23-16-11-10-14-22(21)23/h10-11,14,16,19-20,24-27,33,37H,5-9,12-13,15,17-18H2,1-4H3,(H,34,39)(H,35,38)(H,36,42)(H,40,41)/t24-,25-,26-,27+/m0/s1.
What are the key properties of (2R,3S)-4-cyclohexyl-2-hydroxy-3-[[(2S)-2-[[(2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]hexanoyl]amino]butanoic acid?
(2R,3S)-4-cyclohexyl-2-hydroxy-3-[[(2S)-2-[[(2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]hexanoyl]amino]butanoic acid has a molecular weight of 600.76 g/mol, XLogP of 4.18, 14 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-4-cyclohexyl-2-hydroxy-3-[[(2S)-2-[[(2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]hexanoyl]amino]butanoic acid is sourced from PubChem (CID 67873914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).