ethyl 2-[[(2R)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoyl]amino]acetate

C23H36Cl2N4O4 — CID 10255521

About ethyl 2-[[(2R)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoyl]amino]acetate

ethyl 2-[[(2R)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoyl]amino]acetate (PubChem CID 10255521) has the molecular formula C23H36Cl2N4O4 and a molecular weight of 503.47 g/mol. Its IUPAC name is ethyl 2-[[(2R)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoyl]amino]acetate.

Molecular Properties

• Compound Name: ethyl 2-[[(2R)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoyl]amino]acetate
• PubChem CID: 10255521
• Molecular Formula: C23H36Cl2N4O4
• Molecular Weight: 503.47 g/mol
• Exact Mass: 502.21
• IUPAC Name: ethyl 2-[[(2R)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoyl]amino]acetate
• SMILES: CCOC(=O)CNC(=O)[C@@H](Cc1ccc(N(CCCl)CCCl)cc1)NC(=O)[C@@H](N)[C@@H](C)CC
• InChI: InChI=1S/C23H36Cl2N4O4/c1-4-16(3)21(26)23(32)28-19(22(31)27-15-20(30)33-5-2)14-17-6-8-18(9-7-17)29(12-10-24)13-11-25/h6-9,16,19,21H,4-5,10-15,26H2,1-3H3,(H,27,31)(H,28,32)/t16-,19+,21-/m0/s1
• InChIKey: XTQUKRQTVBBGNY-SCWSEQNSSA-N
• XLogP: 2.05
• TPSA: 113.76 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 15
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.47
LogP ≤ 5	2.05
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[(2R)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoyl]amino]acetate?

The IUPAC name of ethyl 2-[[(2R)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoyl]amino]acetate (CID 10255521) is ethyl 2-[[(2R)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoyl]amino]acetate.

What is the SMILES notation for ethyl 2-[[(2R)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoyl]amino]acetate?

The canonical SMILES for ethyl 2-[[(2R)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoyl]amino]acetate is CCOC(=O)CNC(=O)[C@@H](Cc1ccc(N(CCCl)CCCl)cc1)NC(=O)[C@@H](N)[C@@H](C)CC.

What is the InChIKey of ethyl 2-[[(2R)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoyl]amino]acetate?

The InChIKey is XTQUKRQTVBBGNY-SCWSEQNSSA-N. The full InChI is InChI=1S/C23H36Cl2N4O4/c1-4-16(3)21(26)23(32)28-19(22(31)27-15-20(30)33-5-2)14-17-6-8-18(9-7-17)29(12-10-24)13-11-25/h6-9,16,19,21H,4-5,10-15,26H2,1-3H3,(H,27,31)(H,28,32)/t16-,19+,21-/m0/s1.

What are the key properties of ethyl 2-[[(2R)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoyl]amino]acetate?

ethyl 2-[[(2R)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoyl]amino]acetate has a molecular weight of 503.47 g/mol, XLogP of 2.05, 15 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[[(2R)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoyl]amino]acetate is sourced from PubChem (CID 10255521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).