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

C45H61ClN6O8S — CID 156858813

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

tert-butyl N-[(2S)-5-amino-1-[2-chloro-3-[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]phenoxy]-5-oxopentan-2-yl]carbamate (PubChem CID 156858813) has the molecular formula C45H61ClN6O8S and a molecular weight of 881.54 g/mol. Its IUPAC name is tert-butyl N-[(2S)-5-amino-1-[2-chloro-3-[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]phenoxy]-5-oxopentan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(2S)-5-amino-1-[2-chloro-3-[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]phenoxy]-5-oxopentan-2-yl]carbamate
• PubChem CID: 156858813
• Molecular Formula: C45H61ClN6O8S
• Molecular Weight: 881.54 g/mol
• Exact Mass: 880.40
• IUPAC Name: tert-butyl N-[(2S)-5-amino-1-[2-chloro-3-[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]phenoxy]-5-oxopentan-2-yl]carbamate
• SMILES: Cc1ncsc1-c1ccc(C2(NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCCCc3cccc(OC[C@H](CCC(N)=O)NC(=O)OC(C)(C)C)c3Cl)C(C)(C)C)CC2)cc1
• InChI: InChI=1S/C45H61ClN6O8S/c1-27-38(61-26-48-27)29-15-17-30(18-16-29)45(21-22-45)51-40(56)33-23-32(53)24-52(33)41(57)39(43(2,3)4)50-36(55)14-9-8-11-28-12-10-13-34(37(28)46)59-25-31(19-20-35(47)54)49-42(58)60-44(5,6)7/h10,12-13,15-18,26,31-33,39,53H,8-9,11,14,19-25H2,1-7H3,(H2,47,54)(H,49,58)(H,50,55)(H,51,56)/t31-,32+,33-,39+/m0/s1
• InChIKey: FGOUHPOLLGGOOX-HXEFRTELSA-N
• XLogP: 6.32
• TPSA: 202.28 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 18
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	881.54
LogP ≤ 5	6.32
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-[2-chloro-3-[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]phenoxy]-5-oxopentan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[(2S)-5-amino-1-[2-chloro-3-[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]phenoxy]-5-oxopentan-2-yl]carbamate (CID 156858813) is tert-butyl N-[(2S)-5-amino-1-[2-chloro-3-[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]phenoxy]-5-oxopentan-2-yl]carbamate.

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

The canonical SMILES for tert-butyl N-[(2S)-5-amino-1-[2-chloro-3-[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]phenoxy]-5-oxopentan-2-yl]carbamate is Cc1ncsc1-c1ccc(C2(NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCCCc3cccc(OC[C@H](CCC(N)=O)NC(=O)OC(C)(C)C)c3Cl)C(C)(C)C)CC2)cc1.

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

The InChIKey is FGOUHPOLLGGOOX-HXEFRTELSA-N. The full InChI is InChI=1S/C45H61ClN6O8S/c1-27-38(61-26-48-27)29-15-17-30(18-16-29)45(21-22-45)51-40(56)33-23-32(53)24-52(33)41(57)39(43(2,3)4)50-36(55)14-9-8-11-28-12-10-13-34(37(28)46)59-25-31(19-20-35(47)54)49-42(58)60-44(5,6)7/h10,12-13,15-18,26,31-33,39,53H,8-9,11,14,19-25H2,1-7H3,(H2,47,54)(H,49,58)(H,50,55)(H,51,56)/t31-,32+,33-,39+/m0/s1.

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

tert-butyl N-[(2S)-5-amino-1-[2-chloro-3-[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]phenoxy]-5-oxopentan-2-yl]carbamate has a molecular weight of 881.54 g/mol, XLogP of 6.32, 18 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-[2-chloro-3-[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]phenoxy]-5-oxopentan-2-yl]carbamate is sourced from PubChem (CID 156858813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).