[(2S)-3-(4-chlorophenyl)-1-[[(2S)-1-[[(2S)-1-(furan-2-yl)-4-methyl-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamic acid

C29H32ClN3O7 — CID 175358938

IUPAC[(2S)-3-(4-chlorophenyl)-1-[[(2S)-1-[[(2S)-1-(furan-2-yl)-4-methyl-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamic acid
SMILESCC(C)C[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1ccc(Cl)cc1)NC(=O)O)C(=O)c1ccco1
InChIInChI=1S/C29H32ClN3O7/c1-17(2)14-22(26(35)25-4-3-13-40-25)31-27(36)23(15-19-7-11-21(34)12-8-19)32-28(37)24(33-29(38)39)16-18-5-9-20(30)10-6-18/h3-13,17,22-24,33-34H,14-16H2,1-2H3,(H,31,36)(H,32,37)(H,38,39)/t22-,23-,24-/m0/s1
InChIKeyBNAMTNVFUQAXLC-HJOGWXRNSA-N
MW570.04 g/mol
LogP3.96
Rot. Bonds13

About [(2S)-3-(4-chlorophenyl)-1-[[(2S)-1-[[(2S)-1-(furan-2-yl)-4-methyl-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamic acid

[(2S)-3-(4-chlorophenyl)-1-[[(2S)-1-[[(2S)-1-(furan-2-yl)-4-methyl-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamic acid (PubChem CID 175358938) has the molecular formula C29H32ClN3O7 and a molecular weight of 570.04 g/mol. Its IUPAC name is [(2S)-3-(4-chlorophenyl)-1-[[(2S)-1-[[(2S)-1-(furan-2-yl)-4-methyl-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamic acid.

Molecular Properties

Compound Name[(2S)-3-(4-chlorophenyl)-1-[[(2S)-1-[[(2S)-1-(furan-2-yl)-4-methyl-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamic acid
PubChem CID175358938
Molecular FormulaC29H32ClN3O7
Molecular Weight570.04 g/mol
Exact Mass569.19
IUPAC Name[(2S)-3-(4-chlorophenyl)-1-[[(2S)-1-[[(2S)-1-(furan-2-yl)-4-methyl-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamic acid
SMILESCC(C)C[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1ccc(Cl)cc1)NC(=O)O)C(=O)c1ccco1
InChIInChI=1S/C29H32ClN3O7/c1-17(2)14-22(26(35)25-4-3-13-40-25)31-27(36)23(15-19-7-11-21(34)12-8-19)32-28(37)24(33-29(38)39)16-18-5-9-20(30)10-6-18/h3-13,17,22-24,33-34H,14-16H2,1-2H3,(H,31,36)(H,32,37)(H,38,39)/t22-,23-,24-/m0/s1
InChIKeyBNAMTNVFUQAXLC-HJOGWXRNSA-N
XLogP3.96
TPSA157.97 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500570.04
LogP ≤ 53.96
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Analyze [(2S)-3-(4-chlorophenyl)-1-[[(2S)-1-[[(2S)-1-(furan-2-yl)-4-methyl-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamic acid with MolForge

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Related Compounds

benzyl N-[(2S)-1-[[(2S)-1-(furan-2-yl)-4-methyl-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate
CID 141457832
2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoic acid
CID 18258847
2-[[2-[[2-[(2-aminoacetyl)amino]-3-phenylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoic acid
CID 18490217
2-[[2-(2-aminopropanoylamino)-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoic acid
CID 18218568
(2S)-N-[(2S)-1-(furan-2-yl)-4-methyl-1-oxopentan-2-yl]-2-(3-nitroanilino)-3-phenylpropanamide
CID 175148604
6-amino-2-[[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]hexanoic acid
CID 19954246
(2S)-2-acetamido-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-4-methylpentanamide
CID 102417733
(4S)-4-amino-5-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-oxopentanoic acid
CID 10507262
2-[[2-[[2-(2,6-diaminohexanoylamino)-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoic acid
CID 18306634
2-[[2-[[2-(2,6-diaminohexanoylamino)-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 18306642
(2S)-2,6-diamino-N-[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]hexanamide
CID 10159199
2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 18296817

Frequently Asked Questions

What is the IUPAC name of [(2S)-3-(4-chlorophenyl)-1-[[(2S)-1-[[(2S)-1-(furan-2-yl)-4-methyl-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamic acid?
The IUPAC name of [(2S)-3-(4-chlorophenyl)-1-[[(2S)-1-[[(2S)-1-(furan-2-yl)-4-methyl-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamic acid (CID 175358938) is [(2S)-3-(4-chlorophenyl)-1-[[(2S)-1-[[(2S)-1-(furan-2-yl)-4-methyl-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamic acid.
What is the SMILES notation for [(2S)-3-(4-chlorophenyl)-1-[[(2S)-1-[[(2S)-1-(furan-2-yl)-4-methyl-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamic acid?
The canonical SMILES for [(2S)-3-(4-chlorophenyl)-1-[[(2S)-1-[[(2S)-1-(furan-2-yl)-4-methyl-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamic acid is CC(C)C[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1ccc(Cl)cc1)NC(=O)O)C(=O)c1ccco1.
What is the InChIKey of [(2S)-3-(4-chlorophenyl)-1-[[(2S)-1-[[(2S)-1-(furan-2-yl)-4-methyl-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamic acid?
The InChIKey is BNAMTNVFUQAXLC-HJOGWXRNSA-N. The full InChI is InChI=1S/C29H32ClN3O7/c1-17(2)14-22(26(35)25-4-3-13-40-25)31-27(36)23(15-19-7-11-21(34)12-8-19)32-28(37)24(33-29(38)39)16-18-5-9-20(30)10-6-18/h3-13,17,22-24,33-34H,14-16H2,1-2H3,(H,31,36)(H,32,37)(H,38,39)/t22-,23-,24-/m0/s1.
What are the key properties of [(2S)-3-(4-chlorophenyl)-1-[[(2S)-1-[[(2S)-1-(furan-2-yl)-4-methyl-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamic acid?
[(2S)-3-(4-chlorophenyl)-1-[[(2S)-1-[[(2S)-1-(furan-2-yl)-4-methyl-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamic acid has a molecular weight of 570.04 g/mol, XLogP of 3.96, 13 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-3-(4-chlorophenyl)-1-[[(2S)-1-[[(2S)-1-(furan-2-yl)-4-methyl-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamic acid is sourced from PubChem (CID 175358938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).