(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-amino-3-(4-chlorophenyl)propanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]propanoic acid

C23H35ClN4O5 — CID 162655022

IUPAC(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-amino-3-(4-chlorophenyl)propanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]propanoic acid
SMILESCC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@@H](N)Cc1ccc(Cl)cc1)C(C)C)C(=O)N[C@@H](C)C(=O)O
InChIInChI=1S/C23H35ClN4O5/c1-6-13(4)19(22(31)26-14(5)23(32)33)28-21(30)18(12(2)3)27-20(29)17(25)11-15-7-9-16(24)10-8-15/h7-10,12-14,17-19H,6,11,25H2,1-5H3,(H,26,31)(H,27,29)(H,28,30)(H,32,33)/t13-,14-,17-,18-,19-/m0/s1
InChIKeyRECIIZJBWWSHAN-ZENYQMPMSA-N
MW483.01 g/mol
LogP1.47
Rot. Bonds12

About (2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-amino-3-(4-chlorophenyl)propanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]propanoic acid

(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-amino-3-(4-chlorophenyl)propanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]propanoic acid (PubChem CID 162655022) has the molecular formula C23H35ClN4O5 and a molecular weight of 483.01 g/mol. Its IUPAC name is (2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-amino-3-(4-chlorophenyl)propanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-amino-3-(4-chlorophenyl)propanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]propanoic acid
PubChem CID162655022
Molecular FormulaC23H35ClN4O5
Molecular Weight483.01 g/mol
Exact Mass482.23
IUPAC Name(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-amino-3-(4-chlorophenyl)propanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]propanoic acid
SMILESCC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@@H](N)Cc1ccc(Cl)cc1)C(C)C)C(=O)N[C@@H](C)C(=O)O
InChIInChI=1S/C23H35ClN4O5/c1-6-13(4)19(22(31)26-14(5)23(32)33)28-21(30)18(12(2)3)27-20(29)17(25)11-15-7-9-16(24)10-8-15/h7-10,12-14,17-19H,6,11,25H2,1-5H3,(H,26,31)(H,27,29)(H,28,30)(H,32,33)/t13-,14-,17-,18-,19-/m0/s1
InChIKeyRECIIZJBWWSHAN-ZENYQMPMSA-N
XLogP1.47
TPSA150.62 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.01
LogP ≤ 51.47
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Analyze (2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-amino-3-(4-chlorophenyl)propanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-amino-3-(4-chlorophenyl)propanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]propanoic acid?
The IUPAC name of (2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-amino-3-(4-chlorophenyl)propanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]propanoic acid (CID 162655022) is (2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-amino-3-(4-chlorophenyl)propanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]propanoic acid.
What is the SMILES notation for (2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-amino-3-(4-chlorophenyl)propanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]propanoic acid?
The canonical SMILES for (2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-amino-3-(4-chlorophenyl)propanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]propanoic acid is CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@@H](N)Cc1ccc(Cl)cc1)C(C)C)C(=O)N[C@@H](C)C(=O)O.
What is the InChIKey of (2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-amino-3-(4-chlorophenyl)propanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]propanoic acid?
The InChIKey is RECIIZJBWWSHAN-ZENYQMPMSA-N. The full InChI is InChI=1S/C23H35ClN4O5/c1-6-13(4)19(22(31)26-14(5)23(32)33)28-21(30)18(12(2)3)27-20(29)17(25)11-15-7-9-16(24)10-8-15/h7-10,12-14,17-19H,6,11,25H2,1-5H3,(H,26,31)(H,27,29)(H,28,30)(H,32,33)/t13-,14-,17-,18-,19-/m0/s1.
What are the key properties of (2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-amino-3-(4-chlorophenyl)propanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]propanoic acid?
(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-amino-3-(4-chlorophenyl)propanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]propanoic acid has a molecular weight of 483.01 g/mol, XLogP of 1.47, 12 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-amino-3-(4-chlorophenyl)propanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]propanoic acid is sourced from PubChem (CID 162655022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).