tert-butyl N-[(2R,3S)-6-amino-2-[[4-[5-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]cyclopropyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-5-oxopentyl]phenyl]methoxy]-6-oxohexan-3-yl]carbamate

C47H66N6O8S — CID 170205693

About tert-butyl N-[(2R,3S)-6-amino-2-[[4-[5-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]cyclopropyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-5-oxopentyl]phenyl]methoxy]-6-oxohexan-3-yl]carbamate

tert-butyl N-[(2R,3S)-6-amino-2-[[4-[5-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]cyclopropyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-5-oxopentyl]phenyl]methoxy]-6-oxohexan-3-yl]carbamate (PubChem CID 170205693) has the molecular formula C47H66N6O8S and a molecular weight of 875.15 g/mol. Its IUPAC name is tert-butyl N-[(2R,3S)-6-amino-2-[[4-[5-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]cyclopropyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-5-oxopentyl]phenyl]methoxy]-6-oxohexan-3-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(2R,3S)-6-amino-2-[[4-[5-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]cyclopropyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-5-oxopentyl]phenyl]methoxy]-6-oxohexan-3-yl]carbamate
• PubChem CID: 170205693
• Molecular Formula: C47H66N6O8S
• Molecular Weight: 875.15 g/mol
• Exact Mass: 874.47
• IUPAC Name: tert-butyl N-[(2R,3S)-6-amino-2-[[4-[5-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]cyclopropyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-5-oxopentyl]phenyl]methoxy]-6-oxohexan-3-yl]carbamate
• SMILES: Cc1ncsc1-c1ccc(C2(NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCCCc3ccc(CO[C@H](C)[C@H](CCC(N)=O)NC(=O)OC(C)(C)C)cc3)C(C)(C)C)CC2)cc1
• InChI: InChI=1S/C47H66N6O8S/c1-29-40(62-28-49-29)33-17-19-34(20-18-33)47(23-24-47)52-42(57)37-25-35(54)26-53(37)43(58)41(45(3,4)5)51-39(56)12-10-9-11-31-13-15-32(16-14-31)27-60-30(2)36(21-22-38(48)55)50-44(59)61-46(6,7)8/h13-20,28,30,35-37,41,54H,9-12,21-27H2,1-8H3,(H2,48,55)(H,50,59)(H,51,56)(H,52,57)/t30-,35-,36+,37+,41-/m1/s1
• InChIKey: QECDOBHEJUCVMX-FJUOSARBSA-N
• XLogP: 6.19
• TPSA: 202.28 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 19
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	875.15
LogP ≤ 5	6.19
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

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-[(2R,3S)-6-amino-2-[[4-[5-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]cyclopropyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-5-oxopentyl]phenyl]methoxy]-6-oxohexan-3-yl]carbamate?

The IUPAC name of tert-butyl N-[(2R,3S)-6-amino-2-[[4-[5-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]cyclopropyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-5-oxopentyl]phenyl]methoxy]-6-oxohexan-3-yl]carbamate (CID 170205693) is tert-butyl N-[(2R,3S)-6-amino-2-[[4-[5-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]cyclopropyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-5-oxopentyl]phenyl]methoxy]-6-oxohexan-3-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(2R,3S)-6-amino-2-[[4-[5-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]cyclopropyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-5-oxopentyl]phenyl]methoxy]-6-oxohexan-3-yl]carbamate?

The canonical SMILES for tert-butyl N-[(2R,3S)-6-amino-2-[[4-[5-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]cyclopropyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-5-oxopentyl]phenyl]methoxy]-6-oxohexan-3-yl]carbamate is Cc1ncsc1-c1ccc(C2(NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCCCc3ccc(CO[C@H](C)[C@H](CCC(N)=O)NC(=O)OC(C)(C)C)cc3)C(C)(C)C)CC2)cc1.

What is the InChIKey of tert-butyl N-[(2R,3S)-6-amino-2-[[4-[5-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]cyclopropyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-5-oxopentyl]phenyl]methoxy]-6-oxohexan-3-yl]carbamate?

The InChIKey is QECDOBHEJUCVMX-FJUOSARBSA-N. The full InChI is InChI=1S/C47H66N6O8S/c1-29-40(62-28-49-29)33-17-19-34(20-18-33)47(23-24-47)52-42(57)37-25-35(54)26-53(37)43(58)41(45(3,4)5)51-39(56)12-10-9-11-31-13-15-32(16-14-31)27-60-30(2)36(21-22-38(48)55)50-44(59)61-46(6,7)8/h13-20,28,30,35-37,41,54H,9-12,21-27H2,1-8H3,(H2,48,55)(H,50,59)(H,51,56)(H,52,57)/t30-,35-,36+,37+,41-/m1/s1.

What are the key properties of tert-butyl N-[(2R,3S)-6-amino-2-[[4-[5-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]cyclopropyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-5-oxopentyl]phenyl]methoxy]-6-oxohexan-3-yl]carbamate?

tert-butyl N-[(2R,3S)-6-amino-2-[[4-[5-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]cyclopropyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-5-oxopentyl]phenyl]methoxy]-6-oxohexan-3-yl]carbamate has a molecular weight of 875.15 g/mol, XLogP of 6.19, 19 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(2R,3S)-6-amino-2-[[4-[5-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]cyclopropyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-5-oxopentyl]phenyl]methoxy]-6-oxohexan-3-yl]carbamate is sourced from PubChem (CID 170205693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).