methyl N-[(2S)-1-[(2S)-2-[[4-[(2S,5R)-5-[4-[[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]amino]phenyl]-1-[4-(6-morpholin-4-yl-3-pyridinyl)phenyl]pyrrolidin-2-yl]phenyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-[[4-[(2R,5S)-5-[4-[[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]amino]phenyl]-1-[4-(6-morpholin-4-yl-3-pyridinyl)phenyl]pyrrolidin-2-yl]phenyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C100H124N16O16 — CID 160924309

About methyl N-[(2S)-1-[(2S)-2-[[4-[(2S,5R)-5-[4-[[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]amino]phenyl]-1-[4-(6-morpholin-4-yl-3-pyridinyl)phenyl]pyrrolidin-2-yl]phenyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-[[4-[(2R,5S)-5-[4-[[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]amino]phenyl]-1-[4-(6-morpholin-4-yl-3-pyridinyl)phenyl]pyrrolidin-2-yl]phenyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

methyl N-[(2S)-1-[(2S)-2-[[4-[(2S,5R)-5-[4-[[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]amino]phenyl]-1-[4-(6-morpholin-4-yl-3-pyridinyl)phenyl]pyrrolidin-2-yl]phenyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-[[4-[(2R,5S)-5-[4-[[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]amino]phenyl]-1-[4-(6-morpholin-4-yl-3-pyridinyl)phenyl]pyrrolidin-2-yl]phenyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 160924309) has the molecular formula C100H124N16O16 and a molecular weight of 1806.19 g/mol. Its IUPAC name is methyl N-[(2S)-1-[(2S)-2-[[4-[(2S,5R)-5-[4-[[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]amino]phenyl]-1-[4-(6-morpholin-4-yl-3-pyridinyl)phenyl]pyrrolidin-2-yl]phenyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-[[4-[(2R,5S)-5-[4-[[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]amino]phenyl]-1-[4-(6-morpholin-4-yl-3-pyridinyl)phenyl]pyrrolidin-2-yl]phenyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(2S)-1-[(2S)-2-[[4-[(2S,5R)-5-[4-[[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]amino]phenyl]-1-[4-(6-morpholin-4-yl-3-pyridinyl)phenyl]pyrrolidin-2-yl]phenyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-[[4-[(2R,5S)-5-[4-[[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]amino]phenyl]-1-[4-(6-morpholin-4-yl-3-pyridinyl)phenyl]pyrrolidin-2-yl]phenyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 160924309
• Molecular Formula: C100H124N16O16
• Molecular Weight: 1806.19 g/mol
• Exact Mass: 1804.94
• IUPAC Name: methyl N-[(2S)-1-[(2S)-2-[[4-[(2S,5R)-5-[4-[[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]amino]phenyl]-1-[4-(6-morpholin-4-yl-3-pyridinyl)phenyl]pyrrolidin-2-yl]phenyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-[[4-[(2R,5S)-5-[4-[[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]amino]phenyl]-1-[4-(6-morpholin-4-yl-3-pyridinyl)phenyl]pyrrolidin-2-yl]phenyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• SMILES: COC(=O)N[C@H](C(=O)Nc1ccc([C@@H]2CC[C@H](c3ccc(NC(=O)[C@@H]4CCCN4C(=O)[C@@H](NC(=O)OC)C(C)C)cc3)N2c2ccc(-c3ccc(N4CCOCC4)nc3)cc2)cc1)C(C)C.COC(=O)N[C@H](C(=O)Nc1ccc([C@H]2CC[C@@H](c3ccc(NC(=O)[C@@H]4CCCN4C(=O)[C@@H](NC(=O)OC)C(C)C)cc3)N2c2ccc(-c3ccc(N4CCOCC4)nc3)cc2)cc1)C(C)C
• InChI: InChI=1S/2C50H62N8O8/c2*1-31(2)44(54-49(62)64-5)47(60)53-38-18-11-35(12-19-38)41-23-22-40(58(41)39-20-13-33(14-21-39)36-15-24-43(51-30-36)56-26-28-66-29-27-56)34-9-16-37(17-10-34)52-46(59)42-8-7-25-57(42)48(61)45(32(3)4)55-50(63)65-6/h2*9-21,24,30-32,40-42,44-45H,7-8,22-23,25-29H2,1-6H3,(H,52,59)(H,53,60)(H,54,62)(H,55,63)/t40-,41+,42+,44+,45+;40-,41+,42-,44-,45-/m10/s1
• InChIKey: SSLDDLOSWHHHGG-YCWRDFBVSA-N
• XLogP: 14.59
• TPSA: 367.54 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 22
• Rotatable Bonds: 28
• Heavy Atoms: 132
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1806.19
LogP ≤ 5	14.59
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-1-[(2S)-2-[[4-[(2S,5R)-5-[4-[[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]amino]phenyl]-1-[4-(6-morpholin-4-yl-3-pyridinyl)phenyl]pyrrolidin-2-yl]phenyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-[[4-[(2R,5S)-5-[4-[[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]amino]phenyl]-1-[4-(6-morpholin-4-yl-3-pyridinyl)phenyl]pyrrolidin-2-yl]phenyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of methyl N-[(2S)-1-[(2S)-2-[[4-[(2S,5R)-5-[4-[[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]amino]phenyl]-1-[4-(6-morpholin-4-yl-3-pyridinyl)phenyl]pyrrolidin-2-yl]phenyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-[[4-[(2R,5S)-5-[4-[[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]amino]phenyl]-1-[4-(6-morpholin-4-yl-3-pyridinyl)phenyl]pyrrolidin-2-yl]phenyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 160924309) is methyl N-[(2S)-1-[(2S)-2-[[4-[(2S,5R)-5-[4-[[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]amino]phenyl]-1-[4-(6-morpholin-4-yl-3-pyridinyl)phenyl]pyrrolidin-2-yl]phenyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-[[4-[(2R,5S)-5-[4-[[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]amino]phenyl]-1-[4-(6-morpholin-4-yl-3-pyridinyl)phenyl]pyrrolidin-2-yl]phenyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for methyl N-[(2S)-1-[(2S)-2-[[4-[(2S,5R)-5-[4-[[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]amino]phenyl]-1-[4-(6-morpholin-4-yl-3-pyridinyl)phenyl]pyrrolidin-2-yl]phenyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-[[4-[(2R,5S)-5-[4-[[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]amino]phenyl]-1-[4-(6-morpholin-4-yl-3-pyridinyl)phenyl]pyrrolidin-2-yl]phenyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for methyl N-[(2S)-1-[(2S)-2-[[4-[(2S,5R)-5-[4-[[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]amino]phenyl]-1-[4-(6-morpholin-4-yl-3-pyridinyl)phenyl]pyrrolidin-2-yl]phenyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-[[4-[(2R,5S)-5-[4-[[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]amino]phenyl]-1-[4-(6-morpholin-4-yl-3-pyridinyl)phenyl]pyrrolidin-2-yl]phenyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is COC(=O)N[C@H](C(=O)Nc1ccc([C@@H]2CC[C@H](c3ccc(NC(=O)[C@@H]4CCCN4C(=O)[C@@H](NC(=O)OC)C(C)C)cc3)N2c2ccc(-c3ccc(N4CCOCC4)nc3)cc2)cc1)C(C)C.COC(=O)N[C@H](C(=O)Nc1ccc([C@H]2CC[C@@H](c3ccc(NC(=O)[C@@H]4CCCN4C(=O)[C@@H](NC(=O)OC)C(C)C)cc3)N2c2ccc(-c3ccc(N4CCOCC4)nc3)cc2)cc1)C(C)C.

What is the InChIKey of methyl N-[(2S)-1-[(2S)-2-[[4-[(2S,5R)-5-[4-[[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]amino]phenyl]-1-[4-(6-morpholin-4-yl-3-pyridinyl)phenyl]pyrrolidin-2-yl]phenyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-[[4-[(2R,5S)-5-[4-[[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]amino]phenyl]-1-[4-(6-morpholin-4-yl-3-pyridinyl)phenyl]pyrrolidin-2-yl]phenyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The InChIKey is SSLDDLOSWHHHGG-YCWRDFBVSA-N. The full InChI is InChI=1S/2C50H62N8O8/c2*1-31(2)44(54-49(62)64-5)47(60)53-38-18-11-35(12-19-38)41-23-22-40(58(41)39-20-13-33(14-21-39)36-15-24-43(51-30-36)56-26-28-66-29-27-56)34-9-16-37(17-10-34)52-46(59)42-8-7-25-57(42)48(61)45(32(3)4)55-50(63)65-6/h2*9-21,24,30-32,40-42,44-45H,7-8,22-23,25-29H2,1-6H3,(H,52,59)(H,53,60)(H,54,62)(H,55,63)/t40-,41+,42+,44+,45+;40-,41+,42-,44-,45-/m10/s1.

What are the key properties of methyl N-[(2S)-1-[(2S)-2-[[4-[(2S,5R)-5-[4-[[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]amino]phenyl]-1-[4-(6-morpholin-4-yl-3-pyridinyl)phenyl]pyrrolidin-2-yl]phenyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-[[4-[(2R,5S)-5-[4-[[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]amino]phenyl]-1-[4-(6-morpholin-4-yl-3-pyridinyl)phenyl]pyrrolidin-2-yl]phenyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

methyl N-[(2S)-1-[(2S)-2-[[4-[(2S,5R)-5-[4-[[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]amino]phenyl]-1-[4-(6-morpholin-4-yl-3-pyridinyl)phenyl]pyrrolidin-2-yl]phenyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-[[4-[(2R,5S)-5-[4-[[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]amino]phenyl]-1-[4-(6-morpholin-4-yl-3-pyridinyl)phenyl]pyrrolidin-2-yl]phenyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 1806.19 g/mol, XLogP of 14.59, 28 rotatable bonds, 8 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(2S)-1-[(2S)-2-[[4-[(2S,5R)-5-[4-[[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]amino]phenyl]-1-[4-(6-morpholin-4-yl-3-pyridinyl)phenyl]pyrrolidin-2-yl]phenyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-[[4-[(2R,5S)-5-[4-[[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]amino]phenyl]-1-[4-(6-morpholin-4-yl-3-pyridinyl)phenyl]pyrrolidin-2-yl]phenyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 160924309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).