benzyl (2S)-1-[(2R)-2-amino-3-[1-[(2S)-2-[[(2S,3S)-2-[[(2R)-3-(1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]-3-methylpentanoyl]amino]-5-(4-methylpiperidin-2-yl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]imidazol-4-yl]propanoyl]pyrrolidine-2-carboxylate

C59H78N10O10 — CID 57125227

About benzyl (2S)-1-[(2R)-2-amino-3-[1-[(2S)-2-[[(2S,3S)-2-[[(2R)-3-(1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]-3-methylpentanoyl]amino]-5-(4-methylpiperidin-2-yl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]imidazol-4-yl]propanoyl]pyrrolidine-2-carboxylate

benzyl (2S)-1-[(2R)-2-amino-3-[1-[(2S)-2-[[(2S,3S)-2-[[(2R)-3-(1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]-3-methylpentanoyl]amino]-5-(4-methylpiperidin-2-yl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]imidazol-4-yl]propanoyl]pyrrolidine-2-carboxylate (PubChem CID 57125227) has the molecular formula C59H78N10O10 and a molecular weight of 1087.33 g/mol. Its IUPAC name is benzyl (2S)-1-[(2R)-2-amino-3-[1-[(2S)-2-[[(2S,3S)-2-[[(2R)-3-(1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]-3-methylpentanoyl]amino]-5-(4-methylpiperidin-2-yl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]imidazol-4-yl]propanoyl]pyrrolidine-2-carboxylate.

Molecular Properties

• Compound Name: benzyl (2S)-1-[(2R)-2-amino-3-[1-[(2S)-2-[[(2S,3S)-2-[[(2R)-3-(1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]-3-methylpentanoyl]amino]-5-(4-methylpiperidin-2-yl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]imidazol-4-yl]propanoyl]pyrrolidine-2-carboxylate
• PubChem CID: 57125227
• Molecular Formula: C59H78N10O10
• Molecular Weight: 1087.33 g/mol
• Exact Mass: 1086.59
• IUPAC Name: benzyl (2S)-1-[(2R)-2-amino-3-[1-[(2S)-2-[[(2S,3S)-2-[[(2R)-3-(1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]-3-methylpentanoyl]amino]-5-(4-methylpiperidin-2-yl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]imidazol-4-yl]propanoyl]pyrrolidine-2-carboxylate
• SMILES: CC[C@H](C)[C@H](NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)OCc1ccccc1)C(=O)N[C@@H](CCC(NC(=O)OC(C)(C)C)C1CC(C)CCN1)C(=O)n1cnc(C[C@@H](N)C(=O)N2CCC[C@H]2C(=O)OCc2ccccc2)c1
• InChI: InChI=1S/C59H78N10O10/c1-7-38(3)51(67-52(70)49(30-41-32-62-45-22-15-14-21-43(41)45)66-57(75)78-35-40-19-12-9-13-20-40)53(71)64-47(25-24-46(48-29-37(2)26-27-61-48)65-58(76)79-59(4,5)6)55(73)68-33-42(63-36-68)31-44(60)54(72)69-28-16-23-50(69)56(74)77-34-39-17-10-8-11-18-39/h8-15,17-22,32-33,36-38,44,46-51,61-62H,7,16,23-31,34-35,60H2,1-6H3,(H,64,71)(H,65,76)(H,66,75)(H,67,70)/t37?,38-,44+,46?,47-,48?,49+,50-,51-/m0/s1
• InChIKey: CGZZMKJHXALMFJ-XZBVRSBZSA-N
• XLogP: 6.22
• TPSA: 270.20 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 14
• Rotatable Bonds: 23
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1087.33
LogP ≤ 5	6.22
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-1-[(2R)-2-amino-3-[1-[(2S)-2-[[(2S,3S)-2-[[(2R)-3-(1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]-3-methylpentanoyl]amino]-5-(4-methylpiperidin-2-yl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]imidazol-4-yl]propanoyl]pyrrolidine-2-carboxylate?

The IUPAC name of benzyl (2S)-1-[(2R)-2-amino-3-[1-[(2S)-2-[[(2S,3S)-2-[[(2R)-3-(1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]-3-methylpentanoyl]amino]-5-(4-methylpiperidin-2-yl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]imidazol-4-yl]propanoyl]pyrrolidine-2-carboxylate (CID 57125227) is benzyl (2S)-1-[(2R)-2-amino-3-[1-[(2S)-2-[[(2S,3S)-2-[[(2R)-3-(1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]-3-methylpentanoyl]amino]-5-(4-methylpiperidin-2-yl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]imidazol-4-yl]propanoyl]pyrrolidine-2-carboxylate.

What is the SMILES notation for benzyl (2S)-1-[(2R)-2-amino-3-[1-[(2S)-2-[[(2S,3S)-2-[[(2R)-3-(1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]-3-methylpentanoyl]amino]-5-(4-methylpiperidin-2-yl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]imidazol-4-yl]propanoyl]pyrrolidine-2-carboxylate?

The canonical SMILES for benzyl (2S)-1-[(2R)-2-amino-3-[1-[(2S)-2-[[(2S,3S)-2-[[(2R)-3-(1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]-3-methylpentanoyl]amino]-5-(4-methylpiperidin-2-yl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]imidazol-4-yl]propanoyl]pyrrolidine-2-carboxylate is CC[C@H](C)[C@H](NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)OCc1ccccc1)C(=O)N[C@@H](CCC(NC(=O)OC(C)(C)C)C1CC(C)CCN1)C(=O)n1cnc(C[C@@H](N)C(=O)N2CCC[C@H]2C(=O)OCc2ccccc2)c1.

What is the InChIKey of benzyl (2S)-1-[(2R)-2-amino-3-[1-[(2S)-2-[[(2S,3S)-2-[[(2R)-3-(1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]-3-methylpentanoyl]amino]-5-(4-methylpiperidin-2-yl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]imidazol-4-yl]propanoyl]pyrrolidine-2-carboxylate?

The InChIKey is CGZZMKJHXALMFJ-XZBVRSBZSA-N. The full InChI is InChI=1S/C59H78N10O10/c1-7-38(3)51(67-52(70)49(30-41-32-62-45-22-15-14-21-43(41)45)66-57(75)78-35-40-19-12-9-13-20-40)53(71)64-47(25-24-46(48-29-37(2)26-27-61-48)65-58(76)79-59(4,5)6)55(73)68-33-42(63-36-68)31-44(60)54(72)69-28-16-23-50(69)56(74)77-34-39-17-10-8-11-18-39/h8-15,17-22,32-33,36-38,44,46-51,61-62H,7,16,23-31,34-35,60H2,1-6H3,(H,64,71)(H,65,76)(H,66,75)(H,67,70)/t37?,38-,44+,46?,47-,48?,49+,50-,51-/m0/s1.

What are the key properties of benzyl (2S)-1-[(2R)-2-amino-3-[1-[(2S)-2-[[(2S,3S)-2-[[(2R)-3-(1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]-3-methylpentanoyl]amino]-5-(4-methylpiperidin-2-yl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]imidazol-4-yl]propanoyl]pyrrolidine-2-carboxylate?

benzyl (2S)-1-[(2R)-2-amino-3-[1-[(2S)-2-[[(2S,3S)-2-[[(2R)-3-(1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]-3-methylpentanoyl]amino]-5-(4-methylpiperidin-2-yl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]imidazol-4-yl]propanoyl]pyrrolidine-2-carboxylate has a molecular weight of 1087.33 g/mol, XLogP of 6.22, 23 rotatable bonds, 7 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (2S)-1-[(2R)-2-amino-3-[1-[(2S)-2-[[(2S,3S)-2-[[(2R)-3-(1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]-3-methylpentanoyl]amino]-5-(4-methylpiperidin-2-yl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]imidazol-4-yl]propanoyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 57125227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).