(2S)-2-amino-3-[4-[bis(2-chloroethyl)amino]phenyl]-N-[1-[3,3-bis(diethoxyphosphoryl)propyl]cyclopentyl]propanamide

C29H51Cl2N3O7P2 — CID 57301127

About (2S)-2-amino-3-[4-[bis(2-chloroethyl)amino]phenyl]-N-[1-[3,3-bis(diethoxyphosphoryl)propyl]cyclopentyl]propanamide

(2S)-2-amino-3-[4-[bis(2-chloroethyl)amino]phenyl]-N-[1-[3,3-bis(diethoxyphosphoryl)propyl]cyclopentyl]propanamide (PubChem CID 57301127) has the molecular formula C29H51Cl2N3O7P2 and a molecular weight of 686.60 g/mol. Its IUPAC name is (2S)-2-amino-3-[4-[bis(2-chloroethyl)amino]phenyl]-N-[1-[3,3-bis(diethoxyphosphoryl)propyl]cyclopentyl]propanamide.

Molecular Properties

• Compound Name: (2S)-2-amino-3-[4-[bis(2-chloroethyl)amino]phenyl]-N-[1-[3,3-bis(diethoxyphosphoryl)propyl]cyclopentyl]propanamide
• PubChem CID: 57301127
• Molecular Formula: C29H51Cl2N3O7P2
• Molecular Weight: 686.60 g/mol
• Exact Mass: 685.26
• IUPAC Name: (2S)-2-amino-3-[4-[bis(2-chloroethyl)amino]phenyl]-N-[1-[3,3-bis(diethoxyphosphoryl)propyl]cyclopentyl]propanamide
• SMILES: CCOP(=O)(OCC)C(CCC1(NC(=O)[C@@H](N)Cc2ccc(N(CCCl)CCCl)cc2)CCCC1)P(=O)(OCC)OCC
• InChI: InChI=1S/C29H51Cl2N3O7P2/c1-5-38-42(36,39-6-2)27(43(37,40-7-3)41-8-4)15-18-29(16-9-10-17-29)33-28(35)26(32)23-24-11-13-25(14-12-24)34(21-19-30)22-20-31/h11-14,26-27H,5-10,15-23,32H2,1-4H3,(H,33,35)/t26-/m0/s1
• InChIKey: OGJPPFVMAGIFPK-SANMLTNESA-N
• XLogP: 6.91
• TPSA: 129.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 22
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	686.60
LogP ≤ 5	6.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-[4-[bis(2-chloroethyl)amino]phenyl]-N-[1-[3,3-bis(diethoxyphosphoryl)propyl]cyclopentyl]propanamide?

The IUPAC name of (2S)-2-amino-3-[4-[bis(2-chloroethyl)amino]phenyl]-N-[1-[3,3-bis(diethoxyphosphoryl)propyl]cyclopentyl]propanamide (CID 57301127) is (2S)-2-amino-3-[4-[bis(2-chloroethyl)amino]phenyl]-N-[1-[3,3-bis(diethoxyphosphoryl)propyl]cyclopentyl]propanamide.

What is the SMILES notation for (2S)-2-amino-3-[4-[bis(2-chloroethyl)amino]phenyl]-N-[1-[3,3-bis(diethoxyphosphoryl)propyl]cyclopentyl]propanamide?

The canonical SMILES for (2S)-2-amino-3-[4-[bis(2-chloroethyl)amino]phenyl]-N-[1-[3,3-bis(diethoxyphosphoryl)propyl]cyclopentyl]propanamide is CCOP(=O)(OCC)C(CCC1(NC(=O)[C@@H](N)Cc2ccc(N(CCCl)CCCl)cc2)CCCC1)P(=O)(OCC)OCC.

What is the InChIKey of (2S)-2-amino-3-[4-[bis(2-chloroethyl)amino]phenyl]-N-[1-[3,3-bis(diethoxyphosphoryl)propyl]cyclopentyl]propanamide?

The InChIKey is OGJPPFVMAGIFPK-SANMLTNESA-N. The full InChI is InChI=1S/C29H51Cl2N3O7P2/c1-5-38-42(36,39-6-2)27(43(37,40-7-3)41-8-4)15-18-29(16-9-10-17-29)33-28(35)26(32)23-24-11-13-25(14-12-24)34(21-19-30)22-20-31/h11-14,26-27H,5-10,15-23,32H2,1-4H3,(H,33,35)/t26-/m0/s1.

What are the key properties of (2S)-2-amino-3-[4-[bis(2-chloroethyl)amino]phenyl]-N-[1-[3,3-bis(diethoxyphosphoryl)propyl]cyclopentyl]propanamide?

(2S)-2-amino-3-[4-[bis(2-chloroethyl)amino]phenyl]-N-[1-[3,3-bis(diethoxyphosphoryl)propyl]cyclopentyl]propanamide has a molecular weight of 686.60 g/mol, XLogP of 6.91, 22 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-amino-3-[4-[bis(2-chloroethyl)amino]phenyl]-N-[1-[3,3-bis(diethoxyphosphoryl)propyl]cyclopentyl]propanamide is sourced from PubChem (CID 57301127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).