(3S)-4-[[(2R)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoyl]-methylamino]-3-(4-chlorophenyl)propyl]-methylamino]-3-[(1R)-2,3-dihydro-1H-inden-1-yl]-4-oxobutanoic acid

C34H47ClN4O6 — CID 146583875

IUPAC(3S)-4-[[(2R)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoyl]-methylamino]-3-(4-chlorophenyl)propyl]-methylamino]-3-[(1R)-2,3-dihydro-1H-inden-1-yl]-4-oxobutanoic acid
SMILESC[C@H](N)C(=O)N[C@@H](COC(C)(C)C)C(=O)N(C)[C@H](Cc1ccc(Cl)cc1)CN(C)C(=O)[C@@H](CC(=O)O)[C@H]1CCc2ccccc21
InChIInChI=1S/C34H47ClN4O6/c1-21(36)31(42)37-29(20-45-34(2,3)4)33(44)39(6)25(17-22-11-14-24(35)15-12-22)19-38(5)32(43)28(18-30(40)41)27-16-13-23-9-7-8-10-26(23)27/h7-12,14-15,21,25,27-29H,13,16-20,36H2,1-6H3,(H,37,42)(H,40,41)/t21-,25+,27-,28-,29-/m0/s1
InChIKeyGJSHXFFCMOKJFB-DMQJWXKDSA-N
MW643.23 g/mol
LogP3.64
Rot. Bonds14

About (3S)-4-[[(2R)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoyl]-methylamino]-3-(4-chlorophenyl)propyl]-methylamino]-3-[(1R)-2,3-dihydro-1H-inden-1-yl]-4-oxobutanoic acid

(3S)-4-[[(2R)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoyl]-methylamino]-3-(4-chlorophenyl)propyl]-methylamino]-3-[(1R)-2,3-dihydro-1H-inden-1-yl]-4-oxobutanoic acid (PubChem CID 146583875) has the molecular formula C34H47ClN4O6 and a molecular weight of 643.23 g/mol. Its IUPAC name is (3S)-4-[[(2R)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoyl]-methylamino]-3-(4-chlorophenyl)propyl]-methylamino]-3-[(1R)-2,3-dihydro-1H-inden-1-yl]-4-oxobutanoic acid.

Molecular Properties

Compound Name(3S)-4-[[(2R)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoyl]-methylamino]-3-(4-chlorophenyl)propyl]-methylamino]-3-[(1R)-2,3-dihydro-1H-inden-1-yl]-4-oxobutanoic acid
PubChem CID146583875
Molecular FormulaC34H47ClN4O6
Molecular Weight643.23 g/mol
Exact Mass642.32
IUPAC Name(3S)-4-[[(2R)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoyl]-methylamino]-3-(4-chlorophenyl)propyl]-methylamino]-3-[(1R)-2,3-dihydro-1H-inden-1-yl]-4-oxobutanoic acid
SMILESC[C@H](N)C(=O)N[C@@H](COC(C)(C)C)C(=O)N(C)[C@H](Cc1ccc(Cl)cc1)CN(C)C(=O)[C@@H](CC(=O)O)[C@H]1CCc2ccccc21
InChIInChI=1S/C34H47ClN4O6/c1-21(36)31(42)37-29(20-45-34(2,3)4)33(44)39(6)25(17-22-11-14-24(35)15-12-22)19-38(5)32(43)28(18-30(40)41)27-16-13-23-9-7-8-10-26(23)27/h7-12,14-15,21,25,27-29H,13,16-20,36H2,1-6H3,(H,37,42)(H,40,41)/t21-,25+,27-,28-,29-/m0/s1
InChIKeyGJSHXFFCMOKJFB-DMQJWXKDSA-N
XLogP3.64
TPSA142.27 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500643.23
LogP ≤ 53.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (3S)-4-[[(2R)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoyl]-methylamino]-3-(4-chlorophenyl)propyl]-methylamino]-3-[(1R)-2,3-dihydro-1H-inden-1-yl]-4-oxobutanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S)-4-[[(2R)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoyl]-methylamino]-3-(4-chlorophenyl)propyl]-methylamino]-3-[(1R)-2,3-dihydro-1H-inden-1-yl]-4-oxobutanoic acid?
The IUPAC name of (3S)-4-[[(2R)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoyl]-methylamino]-3-(4-chlorophenyl)propyl]-methylamino]-3-[(1R)-2,3-dihydro-1H-inden-1-yl]-4-oxobutanoic acid (CID 146583875) is (3S)-4-[[(2R)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoyl]-methylamino]-3-(4-chlorophenyl)propyl]-methylamino]-3-[(1R)-2,3-dihydro-1H-inden-1-yl]-4-oxobutanoic acid.
What is the SMILES notation for (3S)-4-[[(2R)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoyl]-methylamino]-3-(4-chlorophenyl)propyl]-methylamino]-3-[(1R)-2,3-dihydro-1H-inden-1-yl]-4-oxobutanoic acid?
The canonical SMILES for (3S)-4-[[(2R)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoyl]-methylamino]-3-(4-chlorophenyl)propyl]-methylamino]-3-[(1R)-2,3-dihydro-1H-inden-1-yl]-4-oxobutanoic acid is C[C@H](N)C(=O)N[C@@H](COC(C)(C)C)C(=O)N(C)[C@H](Cc1ccc(Cl)cc1)CN(C)C(=O)[C@@H](CC(=O)O)[C@H]1CCc2ccccc21.
What is the InChIKey of (3S)-4-[[(2R)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoyl]-methylamino]-3-(4-chlorophenyl)propyl]-methylamino]-3-[(1R)-2,3-dihydro-1H-inden-1-yl]-4-oxobutanoic acid?
The InChIKey is GJSHXFFCMOKJFB-DMQJWXKDSA-N. The full InChI is InChI=1S/C34H47ClN4O6/c1-21(36)31(42)37-29(20-45-34(2,3)4)33(44)39(6)25(17-22-11-14-24(35)15-12-22)19-38(5)32(43)28(18-30(40)41)27-16-13-23-9-7-8-10-26(23)27/h7-12,14-15,21,25,27-29H,13,16-20,36H2,1-6H3,(H,37,42)(H,40,41)/t21-,25+,27-,28-,29-/m0/s1.
What are the key properties of (3S)-4-[[(2R)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoyl]-methylamino]-3-(4-chlorophenyl)propyl]-methylamino]-3-[(1R)-2,3-dihydro-1H-inden-1-yl]-4-oxobutanoic acid?
(3S)-4-[[(2R)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoyl]-methylamino]-3-(4-chlorophenyl)propyl]-methylamino]-3-[(1R)-2,3-dihydro-1H-inden-1-yl]-4-oxobutanoic acid has a molecular weight of 643.23 g/mol, XLogP of 3.64, 14 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-[[(2R)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoyl]-methylamino]-3-(4-chlorophenyl)propyl]-methylamino]-3-[(1R)-2,3-dihydro-1H-inden-1-yl]-4-oxobutanoic acid is sourced from PubChem (CID 146583875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).