(2S)-1-[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]-N-[(2S)-1-[[(2S)-1-[[(3S,4S)-3-hydroxy-6-methyl-1-[[(4S)-6-methyl-3-oxo-1,2-diphenylheptan-4-yl]amino]-1-oxoheptan-4-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]pyrrolidine-2-carboxamide

C54H70N10O7 — CID 173399232

About (2S)-1-[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]-N-[(2S)-1-[[(2S)-1-[[(3S,4S)-3-hydroxy-6-methyl-1-[[(4S)-6-methyl-3-oxo-1,2-diphenylheptan-4-yl]amino]-1-oxoheptan-4-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]pyrrolidine-2-carboxamide

(2S)-1-[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]-N-[(2S)-1-[[(2S)-1-[[(3S,4S)-3-hydroxy-6-methyl-1-[[(4S)-6-methyl-3-oxo-1,2-diphenylheptan-4-yl]amino]-1-oxoheptan-4-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]pyrrolidine-2-carboxamide (PubChem CID 173399232) has the molecular formula C54H70N10O7 and a molecular weight of 971.22 g/mol. Its IUPAC name is (2S)-1-[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]-N-[(2S)-1-[[(2S)-1-[[(3S,4S)-3-hydroxy-6-methyl-1-[[(4S)-6-methyl-3-oxo-1,2-diphenylheptan-4-yl]amino]-1-oxoheptan-4-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-1-[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]-N-[(2S)-1-[[(2S)-1-[[(3S,4S)-3-hydroxy-6-methyl-1-[[(4S)-6-methyl-3-oxo-1,2-diphenylheptan-4-yl]amino]-1-oxoheptan-4-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]pyrrolidine-2-carboxamide
• PubChem CID: 173399232
• Molecular Formula: C54H70N10O7
• Molecular Weight: 971.22 g/mol
• Exact Mass: 970.54
• IUPAC Name: (2S)-1-[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]-N-[(2S)-1-[[(2S)-1-[[(3S,4S)-3-hydroxy-6-methyl-1-[[(4S)-6-methyl-3-oxo-1,2-diphenylheptan-4-yl]amino]-1-oxoheptan-4-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]pyrrolidine-2-carboxamide
• SMILES: CC(C)C[C@H](NC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1cnc[nH]1)C(=O)C(Cc1ccccc1)c1ccccc1
• InChI: InChI=1S/C54H70N10O7/c1-34(2)23-43(48(65)29-49(66)60-44(24-35(3)4)50(67)41(38-19-12-7-13-20-38)25-36-15-8-5-9-16-36)61-52(69)46(28-40-31-57-33-59-40)62-51(68)45(26-37-17-10-6-11-18-37)63-53(70)47-21-14-22-64(47)54(71)42(55)27-39-30-56-32-58-39/h5-13,15-20,30-35,41-48,65H,14,21-29,55H2,1-4H3,(H,56,58)(H,57,59)(H,60,66)(H,61,69)(H,62,68)(H,63,70)/t41?,42-,43-,44-,45-,46-,47-,48-/m0/s1
• InChIKey: HSNASJNTDDZWSL-ALGPZIADSA-N
• XLogP: 3.86
• TPSA: 257.39 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 10
• Rotatable Bonds: 26
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	971.22
LogP ≤ 5	3.86
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]-N-[(2S)-1-[[(2S)-1-[[(3S,4S)-3-hydroxy-6-methyl-1-[[(4S)-6-methyl-3-oxo-1,2-diphenylheptan-4-yl]amino]-1-oxoheptan-4-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S)-1-[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]-N-[(2S)-1-[[(2S)-1-[[(3S,4S)-3-hydroxy-6-methyl-1-[[(4S)-6-methyl-3-oxo-1,2-diphenylheptan-4-yl]amino]-1-oxoheptan-4-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]pyrrolidine-2-carboxamide (CID 173399232) is (2S)-1-[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]-N-[(2S)-1-[[(2S)-1-[[(3S,4S)-3-hydroxy-6-methyl-1-[[(4S)-6-methyl-3-oxo-1,2-diphenylheptan-4-yl]amino]-1-oxoheptan-4-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S)-1-[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]-N-[(2S)-1-[[(2S)-1-[[(3S,4S)-3-hydroxy-6-methyl-1-[[(4S)-6-methyl-3-oxo-1,2-diphenylheptan-4-yl]amino]-1-oxoheptan-4-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S)-1-[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]-N-[(2S)-1-[[(2S)-1-[[(3S,4S)-3-hydroxy-6-methyl-1-[[(4S)-6-methyl-3-oxo-1,2-diphenylheptan-4-yl]amino]-1-oxoheptan-4-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]pyrrolidine-2-carboxamide is CC(C)C[C@H](NC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1cnc[nH]1)C(=O)C(Cc1ccccc1)c1ccccc1.

What is the InChIKey of (2S)-1-[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]-N-[(2S)-1-[[(2S)-1-[[(3S,4S)-3-hydroxy-6-methyl-1-[[(4S)-6-methyl-3-oxo-1,2-diphenylheptan-4-yl]amino]-1-oxoheptan-4-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]pyrrolidine-2-carboxamide?

The InChIKey is HSNASJNTDDZWSL-ALGPZIADSA-N. The full InChI is InChI=1S/C54H70N10O7/c1-34(2)23-43(48(65)29-49(66)60-44(24-35(3)4)50(67)41(38-19-12-7-13-20-38)25-36-15-8-5-9-16-36)61-52(69)46(28-40-31-57-33-59-40)62-51(68)45(26-37-17-10-6-11-18-37)63-53(70)47-21-14-22-64(47)54(71)42(55)27-39-30-56-32-58-39/h5-13,15-20,30-35,41-48,65H,14,21-29,55H2,1-4H3,(H,56,58)(H,57,59)(H,60,66)(H,61,69)(H,62,68)(H,63,70)/t41?,42-,43-,44-,45-,46-,47-,48-/m0/s1.

What are the key properties of (2S)-1-[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]-N-[(2S)-1-[[(2S)-1-[[(3S,4S)-3-hydroxy-6-methyl-1-[[(4S)-6-methyl-3-oxo-1,2-diphenylheptan-4-yl]amino]-1-oxoheptan-4-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]pyrrolidine-2-carboxamide?

(2S)-1-[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]-N-[(2S)-1-[[(2S)-1-[[(3S,4S)-3-hydroxy-6-methyl-1-[[(4S)-6-methyl-3-oxo-1,2-diphenylheptan-4-yl]amino]-1-oxoheptan-4-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]pyrrolidine-2-carboxamide has a molecular weight of 971.22 g/mol, XLogP of 3.86, 26 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]-N-[(2S)-1-[[(2S)-1-[[(3S,4S)-3-hydroxy-6-methyl-1-[[(4S)-6-methyl-3-oxo-1,2-diphenylheptan-4-yl]amino]-1-oxoheptan-4-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 173399232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).