methyl N-[(2S)-1-[(2S)-2-[3-[4-[(2R,5R)-1-(4-tert-butylphenyl)-5-[4-[5-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-pyrazol-3-yl]phenyl]pyrrolidin-2-yl]phenyl]-1H-1,2,4-triazol-5-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C53H68N10O6 — CID 59617009

About methyl N-[(2S)-1-[(2S)-2-[3-[4-[(2R,5R)-1-(4-tert-butylphenyl)-5-[4-[5-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-pyrazol-3-yl]phenyl]pyrrolidin-2-yl]phenyl]-1H-1,2,4-triazol-5-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

methyl N-[(2S)-1-[(2S)-2-[3-[4-[(2R,5R)-1-(4-tert-butylphenyl)-5-[4-[5-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-pyrazol-3-yl]phenyl]pyrrolidin-2-yl]phenyl]-1H-1,2,4-triazol-5-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 59617009) has the molecular formula C53H68N10O6 and a molecular weight of 941.19 g/mol. Its IUPAC name is methyl N-[(2S)-1-[(2S)-2-[3-[4-[(2R,5R)-1-(4-tert-butylphenyl)-5-[4-[5-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-pyrazol-3-yl]phenyl]pyrrolidin-2-yl]phenyl]-1H-1,2,4-triazol-5-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(2S)-1-[(2S)-2-[3-[4-[(2R,5R)-1-(4-tert-butylphenyl)-5-[4-[5-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-pyrazol-3-yl]phenyl]pyrrolidin-2-yl]phenyl]-1H-1,2,4-triazol-5-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 59617009
• Molecular Formula: C53H68N10O6
• Molecular Weight: 941.19 g/mol
• Exact Mass: 940.53
• IUPAC Name: methyl N-[(2S)-1-[(2S)-2-[3-[4-[(2R,5R)-1-(4-tert-butylphenyl)-5-[4-[5-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-pyrazol-3-yl]phenyl]pyrrolidin-2-yl]phenyl]-1H-1,2,4-triazol-5-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• SMILES: COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1cc(-c2ccc([C@H]3CC[C@H](c4ccc(-c5n[nH]c([C@@H]6CCCN6C(=O)[C@@H](NC(=O)OC)C(C)C)n5)cc4)N3c3ccc(C(C)(C)C)cc3)cc2)n[nH]1)C(C)C
• InChI: InChI=1S/C53H68N10O6/c1-31(2)45(54-51(66)68-8)49(64)61-28-10-12-43(61)40-30-39(57-58-40)33-14-16-34(17-15-33)41-26-27-42(63(41)38-24-22-37(23-25-38)53(5,6)7)35-18-20-36(21-19-35)47-56-48(60-59-47)44-13-11-29-62(44)50(65)46(32(3)4)55-52(67)69-9/h14-25,30-32,41-46H,10-13,26-29H2,1-9H3,(H,54,66)(H,55,67)(H,57,58)(H,56,59,60)/t41-,42-,43+,44+,45+,46+/m1/s1
• InChIKey: YXIXBNUZZUNFQN-WSXNHISWSA-N
• XLogP: 9.33
• TPSA: 190.77 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	941.19
LogP ≤ 5	9.33
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-1-[(2S)-2-[3-[4-[(2R,5R)-1-(4-tert-butylphenyl)-5-[4-[5-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-pyrazol-3-yl]phenyl]pyrrolidin-2-yl]phenyl]-1H-1,2,4-triazol-5-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of methyl N-[(2S)-1-[(2S)-2-[3-[4-[(2R,5R)-1-(4-tert-butylphenyl)-5-[4-[5-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-pyrazol-3-yl]phenyl]pyrrolidin-2-yl]phenyl]-1H-1,2,4-triazol-5-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 59617009) is methyl N-[(2S)-1-[(2S)-2-[3-[4-[(2R,5R)-1-(4-tert-butylphenyl)-5-[4-[5-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-pyrazol-3-yl]phenyl]pyrrolidin-2-yl]phenyl]-1H-1,2,4-triazol-5-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for methyl N-[(2S)-1-[(2S)-2-[3-[4-[(2R,5R)-1-(4-tert-butylphenyl)-5-[4-[5-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-pyrazol-3-yl]phenyl]pyrrolidin-2-yl]phenyl]-1H-1,2,4-triazol-5-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for methyl N-[(2S)-1-[(2S)-2-[3-[4-[(2R,5R)-1-(4-tert-butylphenyl)-5-[4-[5-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-pyrazol-3-yl]phenyl]pyrrolidin-2-yl]phenyl]-1H-1,2,4-triazol-5-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1cc(-c2ccc([C@H]3CC[C@H](c4ccc(-c5n[nH]c([C@@H]6CCCN6C(=O)[C@@H](NC(=O)OC)C(C)C)n5)cc4)N3c3ccc(C(C)(C)C)cc3)cc2)n[nH]1)C(C)C.

What is the InChIKey of methyl N-[(2S)-1-[(2S)-2-[3-[4-[(2R,5R)-1-(4-tert-butylphenyl)-5-[4-[5-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-pyrazol-3-yl]phenyl]pyrrolidin-2-yl]phenyl]-1H-1,2,4-triazol-5-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The InChIKey is YXIXBNUZZUNFQN-WSXNHISWSA-N. The full InChI is InChI=1S/C53H68N10O6/c1-31(2)45(54-51(66)68-8)49(64)61-28-10-12-43(61)40-30-39(57-58-40)33-14-16-34(17-15-33)41-26-27-42(63(41)38-24-22-37(23-25-38)53(5,6)7)35-18-20-36(21-19-35)47-56-48(60-59-47)44-13-11-29-62(44)50(65)46(32(3)4)55-52(67)69-9/h14-25,30-32,41-46H,10-13,26-29H2,1-9H3,(H,54,66)(H,55,67)(H,57,58)(H,56,59,60)/t41-,42-,43+,44+,45+,46+/m1/s1.

What are the key properties of methyl N-[(2S)-1-[(2S)-2-[3-[4-[(2R,5R)-1-(4-tert-butylphenyl)-5-[4-[5-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-pyrazol-3-yl]phenyl]pyrrolidin-2-yl]phenyl]-1H-1,2,4-triazol-5-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

methyl N-[(2S)-1-[(2S)-2-[3-[4-[(2R,5R)-1-(4-tert-butylphenyl)-5-[4-[5-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-pyrazol-3-yl]phenyl]pyrrolidin-2-yl]phenyl]-1H-1,2,4-triazol-5-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 941.19 g/mol, XLogP of 9.33, 13 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(2S)-1-[(2S)-2-[3-[4-[(2R,5R)-1-(4-tert-butylphenyl)-5-[4-[5-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-pyrazol-3-yl]phenyl]pyrrolidin-2-yl]phenyl]-1H-1,2,4-triazol-5-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 59617009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).