(2S)-2-[[(2S)-2-[acetyl-(2-oxo-1,3-dihydroindol-3-yl)amino]-3-phenylpropanoyl]amino]-N-[1-cyclohexyl-3-hydroxy-5-(2-methylpropylamino)-5-oxopentan-2-yl]-4-methylpentanamide;hydrate

C40H59N5O7 — CID 70369289

IUPAC(2S)-2-[[(2S)-2-[acetyl-(2-oxo-1,3-dihydroindol-3-yl)amino]-3-phenylpropanoyl]amino]-N-[1-cyclohexyl-3-hydroxy-5-(2-methylpropylamino)-5-oxopentan-2-yl]-4-methylpentanamide;hydrate
SMILESCC(=O)N(C1C(=O)Nc2ccccc21)[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)NC(CC1CCCCC1)C(O)CC(=O)NCC(C)C.O
InChIInChI=1S/C40H57N5O6.H2O/c1-25(2)20-33(38(49)43-32(21-28-14-8-6-9-15-28)35(47)23-36(48)41-24-26(3)4)44-39(50)34(22-29-16-10-7-11-17-29)45(27(5)46)37-30-18-12-13-19-31(30)42-40(37)51;/h7,10-13,16-19,25-26,28,32-35,37,47H,6,8-9,14-15,20-24H2,1-5H3,(H,41,48)(H,42,51)(H,43,49)(H,44,50);1H2/t32?,33-,34-,35?,37?;/m0./s1
InChIKeyRIDXGVCWKKITPQ-QCNMKMAXSA-N
MW721.94 g/mol
LogP3.82
Rot. Bonds17

About (2S)-2-[[(2S)-2-[acetyl-(2-oxo-1,3-dihydroindol-3-yl)amino]-3-phenylpropanoyl]amino]-N-[1-cyclohexyl-3-hydroxy-5-(2-methylpropylamino)-5-oxopentan-2-yl]-4-methylpentanamide;hydrate

(2S)-2-[[(2S)-2-[acetyl-(2-oxo-1,3-dihydroindol-3-yl)amino]-3-phenylpropanoyl]amino]-N-[1-cyclohexyl-3-hydroxy-5-(2-methylpropylamino)-5-oxopentan-2-yl]-4-methylpentanamide;hydrate (PubChem CID 70369289) has the molecular formula C40H59N5O7 and a molecular weight of 721.94 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[acetyl-(2-oxo-1,3-dihydroindol-3-yl)amino]-3-phenylpropanoyl]amino]-N-[1-cyclohexyl-3-hydroxy-5-(2-methylpropylamino)-5-oxopentan-2-yl]-4-methylpentanamide;hydrate.

Molecular Properties

Compound Name(2S)-2-[[(2S)-2-[acetyl-(2-oxo-1,3-dihydroindol-3-yl)amino]-3-phenylpropanoyl]amino]-N-[1-cyclohexyl-3-hydroxy-5-(2-methylpropylamino)-5-oxopentan-2-yl]-4-methylpentanamide;hydrate
PubChem CID70369289
Molecular FormulaC40H59N5O7
Molecular Weight721.94 g/mol
Exact Mass721.44
IUPAC Name(2S)-2-[[(2S)-2-[acetyl-(2-oxo-1,3-dihydroindol-3-yl)amino]-3-phenylpropanoyl]amino]-N-[1-cyclohexyl-3-hydroxy-5-(2-methylpropylamino)-5-oxopentan-2-yl]-4-methylpentanamide;hydrate
SMILESCC(=O)N(C1C(=O)Nc2ccccc21)[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)NC(CC1CCCCC1)C(O)CC(=O)NCC(C)C.O
InChIInChI=1S/C40H57N5O6.H2O/c1-25(2)20-33(38(49)43-32(21-28-14-8-6-9-15-28)35(47)23-36(48)41-24-26(3)4)44-39(50)34(22-29-16-10-7-11-17-29)45(27(5)46)37-30-18-12-13-19-31(30)42-40(37)51;/h7,10-13,16-19,25-26,28,32-35,37,47H,6,8-9,14-15,20-24H2,1-5H3,(H,41,48)(H,42,51)(H,43,49)(H,44,50);1H2/t32?,33-,34-,35?,37?;/m0./s1
InChIKeyRIDXGVCWKKITPQ-QCNMKMAXSA-N
XLogP3.82
TPSA188.44 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms52
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500721.94
LogP ≤ 53.82
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Analyze (2S)-2-[[(2S)-2-[acetyl-(2-oxo-1,3-dihydroindol-3-yl)amino]-3-phenylpropanoyl]amino]-N-[1-cyclohexyl-3-hydroxy-5-(2-methylpropylamino)-5-oxopentan-2-yl]-4-methylpentanamide;hydrate 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

(2S)-2-[[(2S)-2-[[2-[5-(2-aminoethyl)-2-oxo-1,3-dihydroindol-3-yl]acetyl]amino]-3-phenylpropanoyl]amino]-N-[(2S,3S)-1-cyclohexyl-3-hydroxy-5-(2-methylpropylamino)-5-oxopentan-2-yl]-4-methylpentanamide;hydrate
CID 70369229
N-[(2S)-1-[[(2S)-1-[[(2S,3S)-1-cyclohexyl-3-hydroxy-5-(2-methylpropylamino)-5-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-1,1-dioxo-2,3-dihydro-1-benzothiophene-2-carboxamide
CID 70368960
methyl 3-[2-[[(2S)-1-[[(2S)-1-[[(2S,3S)-1-cyclohexyl-3-hydroxy-5-(2-methylpropylamino)-5-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]-2,3-dihydro-1-benzofuran-5-carboxylate
CID 70369185
(2S)-2-[[(2S)-2-[[2-[5-(aminomethyl)-2,3-dihydro-1-benzofuran-3-yl]acetyl]amino]-3-phenylpropanoyl]amino]-N-[(2S,3S)-1-cyclohexyl-3-hydroxy-5-(2-methylpropylamino)-5-oxopentan-2-yl]-4-methylpentanamide;dihydrate;hydrochloride
CID 70369381
(3S,4S)-4-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-cyclohexyl-3-hydroxy-N-(2-methylpropyl)pentanamide
CID 70368972
2-benzyl-N-[(2R)-1-[[(2R,3S,4R)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]amino]-3-cyclopropyl-1-oxopropan-2-yl]-3-[2-(dimethylamino)ethylsulfonyl]propanamide
CID 90848894
2-benzyl-N-[(2S)-1-[[(2S,3S)-1-cyclohexyl-3-hydroxy-5-pyridin-2-ylsulfanylpentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-5,5-dimethyl-4-oxohexanamide
CID 67852178
2-benzyl-N-[(2R)-3-[[(3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]amino]-2-methyl-3-oxopropyl]-3-propan-2-ylsulfonylpropanamide
CID 163915221
tert-butyl N-[(2S)-1-[[(2S)-1-[[(2S,3S)-1-cyclohexyl-3-hydroxy-6-methylheptan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 14212887
(3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-acetamido-3-cyclohexylpropanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]-3-carboxypropanoyl]amino]propanoyl]amino]-4-[[(1S)-1-carboxy-2-phenylethyl]amino]-4-oxobutanoic acid
CID 10629482
(2S)-2-[acetyl-[(2S)-2-amino-3-phenylpropanoyl]amino]-N-[(2S,3S)-1-cyclohexyl-3-hydroxy-5-(2-methylpropylamino)-5-oxopentan-2-yl]-4-methyl-2-(6-nitro-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)pentanamide
CID 54162184
tert-butyl N-[(2S)-1-[[2-[[(2S,3S,5S)-5-(aminomethyl)-1-cyclohexyl-3-hydroxy-7-methyloctan-2-yl]amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 70049172

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-[acetyl-(2-oxo-1,3-dihydroindol-3-yl)amino]-3-phenylpropanoyl]amino]-N-[1-cyclohexyl-3-hydroxy-5-(2-methylpropylamino)-5-oxopentan-2-yl]-4-methylpentanamide;hydrate?
The IUPAC name of (2S)-2-[[(2S)-2-[acetyl-(2-oxo-1,3-dihydroindol-3-yl)amino]-3-phenylpropanoyl]amino]-N-[1-cyclohexyl-3-hydroxy-5-(2-methylpropylamino)-5-oxopentan-2-yl]-4-methylpentanamide;hydrate (CID 70369289) is (2S)-2-[[(2S)-2-[acetyl-(2-oxo-1,3-dihydroindol-3-yl)amino]-3-phenylpropanoyl]amino]-N-[1-cyclohexyl-3-hydroxy-5-(2-methylpropylamino)-5-oxopentan-2-yl]-4-methylpentanamide;hydrate.
What is the SMILES notation for (2S)-2-[[(2S)-2-[acetyl-(2-oxo-1,3-dihydroindol-3-yl)amino]-3-phenylpropanoyl]amino]-N-[1-cyclohexyl-3-hydroxy-5-(2-methylpropylamino)-5-oxopentan-2-yl]-4-methylpentanamide;hydrate?
The canonical SMILES for (2S)-2-[[(2S)-2-[acetyl-(2-oxo-1,3-dihydroindol-3-yl)amino]-3-phenylpropanoyl]amino]-N-[1-cyclohexyl-3-hydroxy-5-(2-methylpropylamino)-5-oxopentan-2-yl]-4-methylpentanamide;hydrate is CC(=O)N(C1C(=O)Nc2ccccc21)[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)NC(CC1CCCCC1)C(O)CC(=O)NCC(C)C.O.
What is the InChIKey of (2S)-2-[[(2S)-2-[acetyl-(2-oxo-1,3-dihydroindol-3-yl)amino]-3-phenylpropanoyl]amino]-N-[1-cyclohexyl-3-hydroxy-5-(2-methylpropylamino)-5-oxopentan-2-yl]-4-methylpentanamide;hydrate?
The InChIKey is RIDXGVCWKKITPQ-QCNMKMAXSA-N. The full InChI is InChI=1S/C40H57N5O6.H2O/c1-25(2)20-33(38(49)43-32(21-28-14-8-6-9-15-28)35(47)23-36(48)41-24-26(3)4)44-39(50)34(22-29-16-10-7-11-17-29)45(27(5)46)37-30-18-12-13-19-31(30)42-40(37)51;/h7,10-13,16-19,25-26,28,32-35,37,47H,6,8-9,14-15,20-24H2,1-5H3,(H,41,48)(H,42,51)(H,43,49)(H,44,50);1H2/t32?,33-,34-,35?,37?;/m0./s1.
What are the key properties of (2S)-2-[[(2S)-2-[acetyl-(2-oxo-1,3-dihydroindol-3-yl)amino]-3-phenylpropanoyl]amino]-N-[1-cyclohexyl-3-hydroxy-5-(2-methylpropylamino)-5-oxopentan-2-yl]-4-methylpentanamide;hydrate?
(2S)-2-[[(2S)-2-[acetyl-(2-oxo-1,3-dihydroindol-3-yl)amino]-3-phenylpropanoyl]amino]-N-[1-cyclohexyl-3-hydroxy-5-(2-methylpropylamino)-5-oxopentan-2-yl]-4-methylpentanamide;hydrate has a molecular weight of 721.94 g/mol, XLogP of 3.82, 17 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-2-[acetyl-(2-oxo-1,3-dihydroindol-3-yl)amino]-3-phenylpropanoyl]amino]-N-[1-cyclohexyl-3-hydroxy-5-(2-methylpropylamino)-5-oxopentan-2-yl]-4-methylpentanamide;hydrate is sourced from PubChem (CID 70369289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).