Ethyl (2S)-3-[5-[bis(2-chloroethyl)amino]-1-methylbenzimidazol-2-yl]-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]propanoate

C₂₈H₄₃Cl₂N₅O₅ — CID 171477707

About Ethyl (2S)-3-[5-[bis(2-chloroethyl)amino]-1-methylbenzimidazol-2-yl]-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]propanoate

Ethyl (2S)-3-[5-[bis(2-chloroethyl)amino]-1-methylbenzimidazol-2-yl]-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]propanoate (PubChem CID 171477707) has the molecular formula C₂₈H₄₃Cl₂N₅O₅ and a molecular weight of 600.59 g/mol. Its IUPAC name is ethyl (2S)-3-[5-[bis(2-chloroethyl)amino]-1-methylbenzimidazol-2-yl]-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]propanoate.

Molecular Properties

• Compound Name: Ethyl (2S)-3-[5-[bis(2-chloroethyl)amino]-1-methylbenzimidazol-2-yl]-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]propanoate
• PubChem CID: 171477707
• Molecular Formula: C₂₈H₄₃Cl₂N₅O₅
• Molecular Weight: 600.59 g/mol
• Exact Mass: 599.26
• IUPAC Name: ethyl (2S)-3-[5-[bis(2-chloroethyl)amino]-1-methylbenzimidazol-2-yl]-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]propanoate
• SMILES: CCOC(=O)[C@H](Cc1nc2cc(N(CCCl)CCCl)ccc2n1C)NC(=O)[C@H](CC(C)C)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C28H43Cl2N5O5/c1-8-39-26(37)22(32-25(36)21(15-18(2)3)33-27(38)40-28(4,5)6)17-24-31-20-16-19(9-10-23(20)34(24)7)35(13-11-29)14-12-30/h9-10,16,18,21-22H,8,11-15,17H2,1-7H3,(H,32,36)(H,33,38)/t21-,22-/m0/s1
• InChIKey: VCFYZYUNZDQQLH-VXKWHMMOSA-N
• XLogP: 4.39
• TPSA: 114.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	600.59
LogP ≤ 5	4.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of Ethyl (2S)-3-[5-[bis(2-chloroethyl)amino]-1-methylbenzimidazol-2-yl]-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]propanoate?

The IUPAC name of Ethyl (2S)-3-[5-[bis(2-chloroethyl)amino]-1-methylbenzimidazol-2-yl]-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]propanoate (CID 171477707) is ethyl (2S)-3-[5-[bis(2-chloroethyl)amino]-1-methylbenzimidazol-2-yl]-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]propanoate.

What is the SMILES notation for Ethyl (2S)-3-[5-[bis(2-chloroethyl)amino]-1-methylbenzimidazol-2-yl]-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]propanoate?

The canonical SMILES for Ethyl (2S)-3-[5-[bis(2-chloroethyl)amino]-1-methylbenzimidazol-2-yl]-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]propanoate is CCOC(=O)[C@H](Cc1nc2cc(N(CCCl)CCCl)ccc2n1C)NC(=O)[C@H](CC(C)C)NC(=O)OC(C)(C)C.

What is the InChIKey of Ethyl (2S)-3-[5-[bis(2-chloroethyl)amino]-1-methylbenzimidazol-2-yl]-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]propanoate?

The InChIKey is VCFYZYUNZDQQLH-VXKWHMMOSA-N. The full InChI is InChI=1S/C28H43Cl2N5O5/c1-8-39-26(37)22(32-25(36)21(15-18(2)3)33-27(38)40-28(4,5)6)17-24-31-20-16-19(9-10-23(20)34(24)7)35(13-11-29)14-12-30/h9-10,16,18,21-22H,8,11-15,17H2,1-7H3,(H,32,36)(H,33,38)/t21-,22-/m0/s1.

What are the key properties of Ethyl (2S)-3-[5-[bis(2-chloroethyl)amino]-1-methylbenzimidazol-2-yl]-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]propanoate?

Ethyl (2S)-3-[5-[bis(2-chloroethyl)amino]-1-methylbenzimidazol-2-yl]-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]propanoate has a molecular weight of 600.59 g/mol, XLogP of 4.39, 14 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for Ethyl (2S)-3-[5-[bis(2-chloroethyl)amino]-1-methylbenzimidazol-2-yl]-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]propanoate is sourced from PubChem (CID 171477707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 171477707 — identifiers, structure, computed properties (public domain)

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