tert-butyl N-[4-[2-[(2R,5R,6R)-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5,6-dimethyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxo-1-phenylhexan-2-yl]-1,3-thiazol-4-yl]-4-oxobutyl]carbamate

C52H82N4O9S — CID 159040634

About tert-butyl N-[4-[2-[(2R,5R,6R)-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5,6-dimethyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxo-1-phenylhexan-2-yl]-1,3-thiazol-4-yl]-4-oxobutyl]carbamate

tert-butyl N-[4-[2-[(2R,5R,6R)-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5,6-dimethyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxo-1-phenylhexan-2-yl]-1,3-thiazol-4-yl]-4-oxobutyl]carbamate (PubChem CID 159040634) has the molecular formula C52H82N4O9S and a molecular weight of 939.31 g/mol. Its IUPAC name is tert-butyl N-[4-[2-[(2R,5R,6R)-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5,6-dimethyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxo-1-phenylhexan-2-yl]-1,3-thiazol-4-yl]-4-oxobutyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[4-[2-[(2R,5R,6R)-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5,6-dimethyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxo-1-phenylhexan-2-yl]-1,3-thiazol-4-yl]-4-oxobutyl]carbamate
• PubChem CID: 159040634
• Molecular Formula: C52H82N4O9S
• Molecular Weight: 939.31 g/mol
• Exact Mass: 938.58
• IUPAC Name: tert-butyl N-[4-[2-[(2R,5R,6R)-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5,6-dimethyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxo-1-phenylhexan-2-yl]-1,3-thiazol-4-yl]-4-oxobutyl]carbamate
• SMILES: CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)C[C@@H](Cc1ccccc1)c1nc(C(=O)CCCNC(=O)OC(C)(C)C)cs1)OC)N(C)C(=O)[C@@H](CC(=O)[C@@H](C)C(C)C)C(C)C
• InChI: InChI=1S/C52H82N4O9S/c1-15-34(6)47(55(12)50(61)39(33(4)5)29-44(59)35(7)32(2)3)45(63-13)30-46(60)56-26-20-23-41(56)48(64-14)36(8)43(58)28-38(27-37-21-17-16-18-22-37)49-54-40(31-66-49)42(57)24-19-25-53-51(62)65-52(9,10)11/h16-18,21-22,31-36,38-39,41,45,47-48H,15,19-20,23-30H2,1-14H3,(H,53,62)/t34-,35-,36-,38+,39-,41-,45+,47-,48+/m0/s1
• InChIKey: JVZWSYUUKQDBQO-WSYKHUPISA-N
• XLogP: 9.36
• TPSA: 161.51 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 27
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	939.31
LogP ≤ 5	9.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[2-[(2R,5R,6R)-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5,6-dimethyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxo-1-phenylhexan-2-yl]-1,3-thiazol-4-yl]-4-oxobutyl]carbamate?

The IUPAC name of tert-butyl N-[4-[2-[(2R,5R,6R)-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5,6-dimethyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxo-1-phenylhexan-2-yl]-1,3-thiazol-4-yl]-4-oxobutyl]carbamate (CID 159040634) is tert-butyl N-[4-[2-[(2R,5R,6R)-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5,6-dimethyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxo-1-phenylhexan-2-yl]-1,3-thiazol-4-yl]-4-oxobutyl]carbamate.

What is the SMILES notation for tert-butyl N-[4-[2-[(2R,5R,6R)-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5,6-dimethyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxo-1-phenylhexan-2-yl]-1,3-thiazol-4-yl]-4-oxobutyl]carbamate?

The canonical SMILES for tert-butyl N-[4-[2-[(2R,5R,6R)-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5,6-dimethyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxo-1-phenylhexan-2-yl]-1,3-thiazol-4-yl]-4-oxobutyl]carbamate is CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)C[C@@H](Cc1ccccc1)c1nc(C(=O)CCCNC(=O)OC(C)(C)C)cs1)OC)N(C)C(=O)[C@@H](CC(=O)[C@@H](C)C(C)C)C(C)C.

What is the InChIKey of tert-butyl N-[4-[2-[(2R,5R,6R)-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5,6-dimethyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxo-1-phenylhexan-2-yl]-1,3-thiazol-4-yl]-4-oxobutyl]carbamate?

The InChIKey is JVZWSYUUKQDBQO-WSYKHUPISA-N. The full InChI is InChI=1S/C52H82N4O9S/c1-15-34(6)47(55(12)50(61)39(33(4)5)29-44(59)35(7)32(2)3)45(63-13)30-46(60)56-26-20-23-41(56)48(64-14)36(8)43(58)28-38(27-37-21-17-16-18-22-37)49-54-40(31-66-49)42(57)24-19-25-53-51(62)65-52(9,10)11/h16-18,21-22,31-36,38-39,41,45,47-48H,15,19-20,23-30H2,1-14H3,(H,53,62)/t34-,35-,36-,38+,39-,41-,45+,47-,48+/m0/s1.

What are the key properties of tert-butyl N-[4-[2-[(2R,5R,6R)-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5,6-dimethyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxo-1-phenylhexan-2-yl]-1,3-thiazol-4-yl]-4-oxobutyl]carbamate?

tert-butyl N-[4-[2-[(2R,5R,6R)-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5,6-dimethyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxo-1-phenylhexan-2-yl]-1,3-thiazol-4-yl]-4-oxobutyl]carbamate has a molecular weight of 939.31 g/mol, XLogP of 9.36, 27 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[4-[2-[(2R,5R,6R)-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5,6-dimethyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxo-1-phenylhexan-2-yl]-1,3-thiazol-4-yl]-4-oxobutyl]carbamate is sourced from PubChem (CID 159040634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).