tert-butyl N-[(2S)-5-amino-1-[3-[6-[[(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]-6-oxohexyl]phenoxy]-5-oxopentan-2-yl]carbamate

C46H64N6O8S — CID 170205992

About tert-butyl N-[(2S)-5-amino-1-[3-[6-[[(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]-6-oxohexyl]phenoxy]-5-oxopentan-2-yl]carbamate

tert-butyl N-[(2S)-5-amino-1-[3-[6-[[(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]-6-oxohexyl]phenoxy]-5-oxopentan-2-yl]carbamate (PubChem CID 170205992) has the molecular formula C46H64N6O8S and a molecular weight of 861.12 g/mol. Its IUPAC name is tert-butyl N-[(2S)-5-amino-1-[3-[6-[[(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]-6-oxohexyl]phenoxy]-5-oxopentan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(2S)-5-amino-1-[3-[6-[[(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]-6-oxohexyl]phenoxy]-5-oxopentan-2-yl]carbamate
• PubChem CID: 170205992
• Molecular Formula: C46H64N6O8S
• Molecular Weight: 861.12 g/mol
• Exact Mass: 860.45
• IUPAC Name: tert-butyl N-[(2S)-5-amino-1-[3-[6-[[(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]-6-oxohexyl]phenoxy]-5-oxopentan-2-yl]carbamate
• SMILES: Cc1ncsc1-c1ccc(C2(NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCCCCc3cccc(OC[C@H](CCC(N)=O)NC(=O)OC(C)(C)C)c3)C(C)(C)C)CC2)cc1
• InChI: InChI=1S/C46H64N6O8S/c1-29-39(61-28-48-29)31-16-18-32(19-17-31)46(22-23-46)51-41(56)36-25-34(53)26-52(36)42(57)40(44(2,3)4)50-38(55)15-10-8-9-12-30-13-11-14-35(24-30)59-27-33(20-21-37(47)54)49-43(58)60-45(5,6)7/h11,13-14,16-19,24,28,33-34,36,40,53H,8-10,12,15,20-23,25-27H2,1-7H3,(H2,47,54)(H,49,58)(H,50,55)(H,51,56)/t33-,34+,36-,40+/m0/s1
• InChIKey: VZBPRRPFWKEGGN-BSVFWUBISA-N
• XLogP: 6.06
• TPSA: 202.28 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 19
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	861.12
LogP ≤ 5	6.06
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-[(2S)-5-amino-1-[3-[6-[[(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]-6-oxohexyl]phenoxy]-5-oxopentan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[(2S)-5-amino-1-[3-[6-[[(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]-6-oxohexyl]phenoxy]-5-oxopentan-2-yl]carbamate (CID 170205992) is tert-butyl N-[(2S)-5-amino-1-[3-[6-[[(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]-6-oxohexyl]phenoxy]-5-oxopentan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(2S)-5-amino-1-[3-[6-[[(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]-6-oxohexyl]phenoxy]-5-oxopentan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[(2S)-5-amino-1-[3-[6-[[(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]-6-oxohexyl]phenoxy]-5-oxopentan-2-yl]carbamate is Cc1ncsc1-c1ccc(C2(NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCCCCc3cccc(OC[C@H](CCC(N)=O)NC(=O)OC(C)(C)C)c3)C(C)(C)C)CC2)cc1.

What is the InChIKey of tert-butyl N-[(2S)-5-amino-1-[3-[6-[[(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]-6-oxohexyl]phenoxy]-5-oxopentan-2-yl]carbamate?

The InChIKey is VZBPRRPFWKEGGN-BSVFWUBISA-N. The full InChI is InChI=1S/C46H64N6O8S/c1-29-39(61-28-48-29)31-16-18-32(19-17-31)46(22-23-46)51-41(56)36-25-34(53)26-52(36)42(57)40(44(2,3)4)50-38(55)15-10-8-9-12-30-13-11-14-35(24-30)59-27-33(20-21-37(47)54)49-43(58)60-45(5,6)7/h11,13-14,16-19,24,28,33-34,36,40,53H,8-10,12,15,20-23,25-27H2,1-7H3,(H2,47,54)(H,49,58)(H,50,55)(H,51,56)/t33-,34+,36-,40+/m0/s1.

What are the key properties of tert-butyl N-[(2S)-5-amino-1-[3-[6-[[(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]-6-oxohexyl]phenoxy]-5-oxopentan-2-yl]carbamate?

tert-butyl N-[(2S)-5-amino-1-[3-[6-[[(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]-6-oxohexyl]phenoxy]-5-oxopentan-2-yl]carbamate has a molecular weight of 861.12 g/mol, XLogP of 6.06, 19 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(2S)-5-amino-1-[3-[6-[[(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]-6-oxohexyl]phenoxy]-5-oxopentan-2-yl]carbamate is sourced from PubChem (CID 170205992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).