(2R,5S,6R)-N-[(2R,5S)-9-amino-1-cyclopropyl-2-methyl-1,4-dioxononan-5-yl]-5-[[(2R)-2-(2-aminoethyl)-4-[4-(4-chlorophenyl)phenyl]-4-oxobutanoyl]amino]-6-hydroxy-2-methyl-4-oxoheptanamide

C39H53ClN4O7 — CID 158121168

About (2R,5S,6R)-N-[(2R,5S)-9-amino-1-cyclopropyl-2-methyl-1,4-dioxononan-5-yl]-5-[[(2R)-2-(2-aminoethyl)-4-[4-(4-chlorophenyl)phenyl]-4-oxobutanoyl]amino]-6-hydroxy-2-methyl-4-oxoheptanamide

(2R,5S,6R)-N-[(2R,5S)-9-amino-1-cyclopropyl-2-methyl-1,4-dioxononan-5-yl]-5-[[(2R)-2-(2-aminoethyl)-4-[4-(4-chlorophenyl)phenyl]-4-oxobutanoyl]amino]-6-hydroxy-2-methyl-4-oxoheptanamide (PubChem CID 158121168) has the molecular formula C39H53ClN4O7 and a molecular weight of 725.33 g/mol. Its IUPAC name is (2R,5S,6R)-N-[(2R,5S)-9-amino-1-cyclopropyl-2-methyl-1,4-dioxononan-5-yl]-5-[[(2R)-2-(2-aminoethyl)-4-[4-(4-chlorophenyl)phenyl]-4-oxobutanoyl]amino]-6-hydroxy-2-methyl-4-oxoheptanamide.

Molecular Properties

• Compound Name: (2R,5S,6R)-N-[(2R,5S)-9-amino-1-cyclopropyl-2-methyl-1,4-dioxononan-5-yl]-5-[[(2R)-2-(2-aminoethyl)-4-[4-(4-chlorophenyl)phenyl]-4-oxobutanoyl]amino]-6-hydroxy-2-methyl-4-oxoheptanamide
• PubChem CID: 158121168
• Molecular Formula: C39H53ClN4O7
• Molecular Weight: 725.33 g/mol
• Exact Mass: 724.36
• IUPAC Name: (2R,5S,6R)-N-[(2R,5S)-9-amino-1-cyclopropyl-2-methyl-1,4-dioxononan-5-yl]-5-[[(2R)-2-(2-aminoethyl)-4-[4-(4-chlorophenyl)phenyl]-4-oxobutanoyl]amino]-6-hydroxy-2-methyl-4-oxoheptanamide
• SMILES: C[C@H](CC(=O)[C@@H](NC(=O)[C@H](CCN)CC(=O)c1ccc(-c2ccc(Cl)cc2)cc1)[C@@H](C)O)C(=O)N[C@@H](CCCCN)C(=O)C[C@@H](C)C(=O)C1CC1
• InChI: InChI=1S/C39H53ClN4O7/c1-23(37(49)29-11-12-29)20-34(47)32(6-4-5-18-41)43-38(50)24(2)21-35(48)36(25(3)45)44-39(51)30(17-19-42)22-33(46)28-9-7-26(8-10-28)27-13-15-31(40)16-14-27/h7-10,13-16,23-25,29-30,32,36,45H,4-6,11-12,17-22,41-42H2,1-3H3,(H,43,50)(H,44,51)/t23-,24-,25-,30-,32+,36+/m1/s1
• InChIKey: JPVMCPCAGGNLCR-CSWWLJJOSA-N
• XLogP: 4.19
• TPSA: 198.75 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 23
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	725.33
LogP ≤ 5	4.19
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R,5S,6R)-N-[(2R,5S)-9-amino-1-cyclopropyl-2-methyl-1,4-dioxononan-5-yl]-5-[[(2R)-2-(2-aminoethyl)-4-[4-(4-chlorophenyl)phenyl]-4-oxobutanoyl]amino]-6-hydroxy-2-methyl-4-oxoheptanamide?

The IUPAC name of (2R,5S,6R)-N-[(2R,5S)-9-amino-1-cyclopropyl-2-methyl-1,4-dioxononan-5-yl]-5-[[(2R)-2-(2-aminoethyl)-4-[4-(4-chlorophenyl)phenyl]-4-oxobutanoyl]amino]-6-hydroxy-2-methyl-4-oxoheptanamide (CID 158121168) is (2R,5S,6R)-N-[(2R,5S)-9-amino-1-cyclopropyl-2-methyl-1,4-dioxononan-5-yl]-5-[[(2R)-2-(2-aminoethyl)-4-[4-(4-chlorophenyl)phenyl]-4-oxobutanoyl]amino]-6-hydroxy-2-methyl-4-oxoheptanamide.

What is the SMILES notation for (2R,5S,6R)-N-[(2R,5S)-9-amino-1-cyclopropyl-2-methyl-1,4-dioxononan-5-yl]-5-[[(2R)-2-(2-aminoethyl)-4-[4-(4-chlorophenyl)phenyl]-4-oxobutanoyl]amino]-6-hydroxy-2-methyl-4-oxoheptanamide?

The canonical SMILES for (2R,5S,6R)-N-[(2R,5S)-9-amino-1-cyclopropyl-2-methyl-1,4-dioxononan-5-yl]-5-[[(2R)-2-(2-aminoethyl)-4-[4-(4-chlorophenyl)phenyl]-4-oxobutanoyl]amino]-6-hydroxy-2-methyl-4-oxoheptanamide is C[C@H](CC(=O)[C@@H](NC(=O)[C@H](CCN)CC(=O)c1ccc(-c2ccc(Cl)cc2)cc1)[C@@H](C)O)C(=O)N[C@@H](CCCCN)C(=O)C[C@@H](C)C(=O)C1CC1.

What is the InChIKey of (2R,5S,6R)-N-[(2R,5S)-9-amino-1-cyclopropyl-2-methyl-1,4-dioxononan-5-yl]-5-[[(2R)-2-(2-aminoethyl)-4-[4-(4-chlorophenyl)phenyl]-4-oxobutanoyl]amino]-6-hydroxy-2-methyl-4-oxoheptanamide?

The InChIKey is JPVMCPCAGGNLCR-CSWWLJJOSA-N. The full InChI is InChI=1S/C39H53ClN4O7/c1-23(37(49)29-11-12-29)20-34(47)32(6-4-5-18-41)43-38(50)24(2)21-35(48)36(25(3)45)44-39(51)30(17-19-42)22-33(46)28-9-7-26(8-10-28)27-13-15-31(40)16-14-27/h7-10,13-16,23-25,29-30,32,36,45H,4-6,11-12,17-22,41-42H2,1-3H3,(H,43,50)(H,44,51)/t23-,24-,25-,30-,32+,36+/m1/s1.

What are the key properties of (2R,5S,6R)-N-[(2R,5S)-9-amino-1-cyclopropyl-2-methyl-1,4-dioxononan-5-yl]-5-[[(2R)-2-(2-aminoethyl)-4-[4-(4-chlorophenyl)phenyl]-4-oxobutanoyl]amino]-6-hydroxy-2-methyl-4-oxoheptanamide?

(2R,5S,6R)-N-[(2R,5S)-9-amino-1-cyclopropyl-2-methyl-1,4-dioxononan-5-yl]-5-[[(2R)-2-(2-aminoethyl)-4-[4-(4-chlorophenyl)phenyl]-4-oxobutanoyl]amino]-6-hydroxy-2-methyl-4-oxoheptanamide has a molecular weight of 725.33 g/mol, XLogP of 4.19, 23 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,5S,6R)-N-[(2R,5S)-9-amino-1-cyclopropyl-2-methyl-1,4-dioxononan-5-yl]-5-[[(2R)-2-(2-aminoethyl)-4-[4-(4-chlorophenyl)phenyl]-4-oxobutanoyl]amino]-6-hydroxy-2-methyl-4-oxoheptanamide is sourced from PubChem (CID 158121168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).