(E,4S)-4-[[(2S)-2-[[(2S)-3-(4-chlorophenyl)-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid

About (E,4S)-4-[[(2S)-2-[[(2S)-3-(4-chlorophenyl)-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid

(E,4S)-4-[[(2S)-2-[[(2S)-3-(4-chlorophenyl)-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid (PubChem CID 10074976) has the molecular formula C27H42ClN3O4 and a molecular weight of 508.10 g/mol. Its IUPAC name is (E,4S)-4-[[(2S)-2-[[(2S)-3-(4-chlorophenyl)-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid.

Molecular Properties

Compound Name	(E,4S)-4-[[(2S)-2-[[(2S)-3-(4-chlorophenyl)-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid
PubChem CID	10074976
Molecular Formula	C27H42ClN3O4
Molecular Weight	508.10 g/mol
Exact Mass	507.29
IUPAC Name	(E,4S)-4-[[(2S)-2-[[(2S)-3-(4-chlorophenyl)-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid
SMILES	CN[C@H](C(=O)N[C@H](C(=O)N(C)[C@H](/C=C(\C)C(=O)O)C(C)C)C(C)(C)C)C(C)(C)c1ccc(Cl)cc1
InChI	InChI=1S/C27H42ClN3O4/c1-16(2)20(15-17(3)25(34)35)31(10)24(33)22(26(4,5)6)30-23(32)21(29-9)27(7,8)18-11-13-19(28)14-12-18/h11-16,20-22,29H,1-10H3,(H,30,32)(H,34,35)/b17-15+/t20-,21-,22-/m1/s1
InChIKey	KVVCIDKVEWGLJL-BMFOWHTDSA-N
XLogP	4.25
TPSA	98.74 Å²
H-Bond Donors	3
H-Bond Acceptors	4
Rotatable Bonds	10
Heavy Atoms	35
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.10
LogP ≤ 5	4.25
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (E,4S)-4-[[(2S)-2-[[(2S)-3-(4-chlorophenyl)-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid?

The IUPAC name of (E,4S)-4-[[(2S)-2-[[(2S)-3-(4-chlorophenyl)-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid (CID 10074976) is (E,4S)-4-[[(2S)-2-[[(2S)-3-(4-chlorophenyl)-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid.

What is the SMILES notation for (E,4S)-4-[[(2S)-2-[[(2S)-3-(4-chlorophenyl)-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid?

The canonical SMILES for (E,4S)-4-[[(2S)-2-[[(2S)-3-(4-chlorophenyl)-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid is CN[C@H](C(=O)N[C@H](C(=O)N(C)[C@H](/C=C(\C)C(=O)O)C(C)C)C(C)(C)C)C(C)(C)c1ccc(Cl)cc1.

What is the InChIKey of (E,4S)-4-[[(2S)-2-[[(2S)-3-(4-chlorophenyl)-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid?

The InChIKey is KVVCIDKVEWGLJL-BMFOWHTDSA-N. The full InChI is InChI=1S/C27H42ClN3O4/c1-16(2)20(15-17(3)25(34)35)31(10)24(33)22(26(4,5)6)30-23(32)21(29-9)27(7,8)18-11-13-19(28)14-12-18/h11-16,20-22,29H,1-10H3,(H,30,32)(H,34,35)/b17-15+/t20-,21-,22-/m1/s1.

What are the key properties of (E,4S)-4-[[(2S)-2-[[(2S)-3-(4-chlorophenyl)-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid?

(E,4S)-4-[[(2S)-2-[[(2S)-3-(4-chlorophenyl)-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid has a molecular weight of 508.10 g/mol, XLogP of 4.25, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (E,4S)-4-[[(2S)-2-[[(2S)-3-(4-chlorophenyl)-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid is sourced from PubChem (CID 10074976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).