methyl (2S)-2-[[(2S)-2-[(4-chloro-1H-benzimidazole-2-carbonyl)-methylamino]-3-cyclopropylpropanoyl]amino]-3-[(3S)-2-oxopiperidin-3-yl]propanoate

C24H30ClN5O5 — CID 166893573

About methyl (2S)-2-[[(2S)-2-[(4-chloro-1H-benzimidazole-2-carbonyl)-methylamino]-3-cyclopropylpropanoyl]amino]-3-[(3S)-2-oxopiperidin-3-yl]propanoate

methyl (2S)-2-[[(2S)-2-[(4-chloro-1H-benzimidazole-2-carbonyl)-methylamino]-3-cyclopropylpropanoyl]amino]-3-[(3S)-2-oxopiperidin-3-yl]propanoate (PubChem CID 166893573) has the molecular formula C24H30ClN5O5 and a molecular weight of 503.99 g/mol. Its IUPAC name is methyl (2S)-2-[[(2S)-2-[(4-chloro-1H-benzimidazole-2-carbonyl)-methylamino]-3-cyclopropylpropanoyl]amino]-3-[(3S)-2-oxopiperidin-3-yl]propanoate.

Molecular Properties

• Compound Name: methyl (2S)-2-[[(2S)-2-[(4-chloro-1H-benzimidazole-2-carbonyl)-methylamino]-3-cyclopropylpropanoyl]amino]-3-[(3S)-2-oxopiperidin-3-yl]propanoate
• PubChem CID: 166893573
• Molecular Formula: C24H30ClN5O5
• Molecular Weight: 503.99 g/mol
• Exact Mass: 503.19
• IUPAC Name: methyl (2S)-2-[[(2S)-2-[(4-chloro-1H-benzimidazole-2-carbonyl)-methylamino]-3-cyclopropylpropanoyl]amino]-3-[(3S)-2-oxopiperidin-3-yl]propanoate
• SMILES: COC(=O)[C@H](C[C@@H]1CCCNC1=O)NC(=O)[C@H](CC1CC1)N(C)C(=O)c1nc2c(Cl)cccc2[nH]1
• InChI: InChI=1S/C24H30ClN5O5/c1-30(23(33)20-27-16-7-3-6-15(25)19(16)29-20)18(11-13-8-9-13)22(32)28-17(24(34)35-2)12-14-5-4-10-26-21(14)31/h3,6-7,13-14,17-18H,4-5,8-12H2,1-2H3,(H,26,31)(H,27,29)(H,28,32)/t14-,17-,18-/m0/s1
• InChIKey: XEEIYOQEOIHIJT-WBAXXEDZSA-N
• XLogP: 2.03
• TPSA: 133.49 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.99
LogP ≤ 5	2.03
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[(2S)-2-[(4-chloro-1H-benzimidazole-2-carbonyl)-methylamino]-3-cyclopropylpropanoyl]amino]-3-[(3S)-2-oxopiperidin-3-yl]propanoate?

The IUPAC name of methyl (2S)-2-[[(2S)-2-[(4-chloro-1H-benzimidazole-2-carbonyl)-methylamino]-3-cyclopropylpropanoyl]amino]-3-[(3S)-2-oxopiperidin-3-yl]propanoate (CID 166893573) is methyl (2S)-2-[[(2S)-2-[(4-chloro-1H-benzimidazole-2-carbonyl)-methylamino]-3-cyclopropylpropanoyl]amino]-3-[(3S)-2-oxopiperidin-3-yl]propanoate.

What is the SMILES notation for methyl (2S)-2-[[(2S)-2-[(4-chloro-1H-benzimidazole-2-carbonyl)-methylamino]-3-cyclopropylpropanoyl]amino]-3-[(3S)-2-oxopiperidin-3-yl]propanoate?

The canonical SMILES for methyl (2S)-2-[[(2S)-2-[(4-chloro-1H-benzimidazole-2-carbonyl)-methylamino]-3-cyclopropylpropanoyl]amino]-3-[(3S)-2-oxopiperidin-3-yl]propanoate is COC(=O)[C@H](C[C@@H]1CCCNC1=O)NC(=O)[C@H](CC1CC1)N(C)C(=O)c1nc2c(Cl)cccc2[nH]1.

What is the InChIKey of methyl (2S)-2-[[(2S)-2-[(4-chloro-1H-benzimidazole-2-carbonyl)-methylamino]-3-cyclopropylpropanoyl]amino]-3-[(3S)-2-oxopiperidin-3-yl]propanoate?

The InChIKey is XEEIYOQEOIHIJT-WBAXXEDZSA-N. The full InChI is InChI=1S/C24H30ClN5O5/c1-30(23(33)20-27-16-7-3-6-15(25)19(16)29-20)18(11-13-8-9-13)22(32)28-17(24(34)35-2)12-14-5-4-10-26-21(14)31/h3,6-7,13-14,17-18H,4-5,8-12H2,1-2H3,(H,26,31)(H,27,29)(H,28,32)/t14-,17-,18-/m0/s1.

What are the key properties of methyl (2S)-2-[[(2S)-2-[(4-chloro-1H-benzimidazole-2-carbonyl)-methylamino]-3-cyclopropylpropanoyl]amino]-3-[(3S)-2-oxopiperidin-3-yl]propanoate?

methyl (2S)-2-[[(2S)-2-[(4-chloro-1H-benzimidazole-2-carbonyl)-methylamino]-3-cyclopropylpropanoyl]amino]-3-[(3S)-2-oxopiperidin-3-yl]propanoate has a molecular weight of 503.99 g/mol, XLogP of 2.03, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-2-[[(2S)-2-[(4-chloro-1H-benzimidazole-2-carbonyl)-methylamino]-3-cyclopropylpropanoyl]amino]-3-[(3S)-2-oxopiperidin-3-yl]propanoate is sourced from PubChem (CID 166893573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).