methyl N-[1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)hexanoyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-oxohexan-2-yl]carbamate

C42H52N6O6S2 — CID 138481661

About methyl N-[1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)hexanoyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-oxohexan-2-yl]carbamate

methyl N-[1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)hexanoyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-oxohexan-2-yl]carbamate (PubChem CID 138481661) has the molecular formula C42H52N6O6S2 and a molecular weight of 801.05 g/mol. Its IUPAC name is methyl N-[1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)hexanoyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-oxohexan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)hexanoyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-oxohexan-2-yl]carbamate
• PubChem CID: 138481661
• Molecular Formula: C42H52N6O6S2
• Molecular Weight: 801.05 g/mol
• Exact Mass: 800.34
• IUPAC Name: methyl N-[1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)hexanoyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-oxohexan-2-yl]carbamate
• SMILES: CCCCC(NC(=O)OC)C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@H](CCCC)NC(=O)OC)s4)cc3)cc2)s1
• InChI: InChI=1S/C42H52N6O6S2/c1-5-7-11-31(45-41(51)53-3)39(49)47-23-9-13-33(47)37-43-25-35(55-37)29-19-15-27(16-20-29)28-17-21-30(22-18-28)36-26-44-38(56-36)34-14-10-24-48(34)40(50)32(12-8-6-2)46-42(52)54-4/h15-22,25-26,31-34H,5-14,23-24H2,1-4H3,(H,45,51)(H,46,52)/t31-,32?,33-,34-/m0/s1
• InChIKey: JTEDFYZQTCDHHY-QLNSPMJMSA-N
• XLogP: 8.76
• TPSA: 143.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 15
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	801.05
LogP ≤ 5	8.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of methyl N-[1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)hexanoyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-oxohexan-2-yl]carbamate?

The IUPAC name of methyl N-[1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)hexanoyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-oxohexan-2-yl]carbamate (CID 138481661) is methyl N-[1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)hexanoyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-oxohexan-2-yl]carbamate.

What is the SMILES notation for methyl N-[1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)hexanoyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-oxohexan-2-yl]carbamate?

The canonical SMILES for methyl N-[1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)hexanoyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-oxohexan-2-yl]carbamate is CCCCC(NC(=O)OC)C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@H](CCCC)NC(=O)OC)s4)cc3)cc2)s1.

What is the InChIKey of methyl N-[1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)hexanoyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-oxohexan-2-yl]carbamate?

The InChIKey is JTEDFYZQTCDHHY-QLNSPMJMSA-N. The full InChI is InChI=1S/C42H52N6O6S2/c1-5-7-11-31(45-41(51)53-3)39(49)47-23-9-13-33(47)37-43-25-35(55-37)29-19-15-27(16-20-29)28-17-21-30(22-18-28)36-26-44-38(56-36)34-14-10-24-48(34)40(50)32(12-8-6-2)46-42(52)54-4/h15-22,25-26,31-34H,5-14,23-24H2,1-4H3,(H,45,51)(H,46,52)/t31-,32?,33-,34-/m0/s1.

What are the key properties of methyl N-[1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)hexanoyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-oxohexan-2-yl]carbamate?

methyl N-[1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)hexanoyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-oxohexan-2-yl]carbamate has a molecular weight of 801.05 g/mol, XLogP of 8.76, 15 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)hexanoyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-oxohexan-2-yl]carbamate is sourced from PubChem (CID 138481661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).