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

C48H64N6O8S — CID 170205770

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

tert-butyl N-[(2R,3S)-6-amino-2-[[5-[4-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-4-oxobutyl]naphthalen-2-yl]methoxy]-6-oxohexan-3-yl]carbamate (PubChem CID 170205770) has the molecular formula C48H64N6O8S and a molecular weight of 885.14 g/mol. Its IUPAC name is tert-butyl N-[(2R,3S)-6-amino-2-[[5-[4-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-4-oxobutyl]naphthalen-2-yl]methoxy]-6-oxohexan-3-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(2R,3S)-6-amino-2-[[5-[4-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-4-oxobutyl]naphthalen-2-yl]methoxy]-6-oxohexan-3-yl]carbamate
• PubChem CID: 170205770
• Molecular Formula: C48H64N6O8S
• Molecular Weight: 885.14 g/mol
• Exact Mass: 884.45
• IUPAC Name: tert-butyl N-[(2R,3S)-6-amino-2-[[5-[4-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-4-oxobutyl]naphthalen-2-yl]methoxy]-6-oxohexan-3-yl]carbamate
• SMILES: Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)CCCc2cccc3cc(CO[C@H](C)[C@H](CCC(N)=O)NC(=O)OC(C)(C)C)ccc23)C(C)(C)C)cc1
• InChI: InChI=1S/C48H64N6O8S/c1-29-42(63-28-51-29)34-18-15-31(16-19-34)25-50-44(58)39-24-36(55)26-54(39)45(59)43(47(3,4)5)53-41(57)14-10-12-33-11-9-13-35-23-32(17-20-37(33)35)27-61-30(2)38(21-22-40(49)56)52-46(60)62-48(6,7)8/h9,11,13,15-20,23,28,30,36,38-39,43,55H,10,12,14,21-22,24-27H2,1-8H3,(H2,49,56)(H,50,58)(H,52,60)(H,53,57)/t30-,36-,38+,39+,43-/m1/s1
• InChIKey: NRZBWFPEPZCMFH-SJNZMPSCSA-N
• XLogP: 6.47
• TPSA: 202.28 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 18
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	885.14
LogP ≤ 5	6.47
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2R,3S)-6-amino-2-[[5-[4-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-4-oxobutyl]naphthalen-2-yl]methoxy]-6-oxohexan-3-yl]carbamate?

The IUPAC name of tert-butyl N-[(2R,3S)-6-amino-2-[[5-[4-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-4-oxobutyl]naphthalen-2-yl]methoxy]-6-oxohexan-3-yl]carbamate (CID 170205770) is tert-butyl N-[(2R,3S)-6-amino-2-[[5-[4-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-4-oxobutyl]naphthalen-2-yl]methoxy]-6-oxohexan-3-yl]carbamate.

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

The canonical SMILES for tert-butyl N-[(2R,3S)-6-amino-2-[[5-[4-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-4-oxobutyl]naphthalen-2-yl]methoxy]-6-oxohexan-3-yl]carbamate is Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)CCCc2cccc3cc(CO[C@H](C)[C@H](CCC(N)=O)NC(=O)OC(C)(C)C)ccc23)C(C)(C)C)cc1.

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

The InChIKey is NRZBWFPEPZCMFH-SJNZMPSCSA-N. The full InChI is InChI=1S/C48H64N6O8S/c1-29-42(63-28-51-29)34-18-15-31(16-19-34)25-50-44(58)39-24-36(55)26-54(39)45(59)43(47(3,4)5)53-41(57)14-10-12-33-11-9-13-35-23-32(17-20-37(33)35)27-61-30(2)38(21-22-40(49)56)52-46(60)62-48(6,7)8/h9,11,13,15-20,23,28,30,36,38-39,43,55H,10,12,14,21-22,24-27H2,1-8H3,(H2,49,56)(H,50,58)(H,52,60)(H,53,57)/t30-,36-,38+,39+,43-/m1/s1.

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

tert-butyl N-[(2R,3S)-6-amino-2-[[5-[4-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-4-oxobutyl]naphthalen-2-yl]methoxy]-6-oxohexan-3-yl]carbamate has a molecular weight of 885.14 g/mol, XLogP of 6.47, 18 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-[[5-[4-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-4-oxobutyl]naphthalen-2-yl]methoxy]-6-oxohexan-3-yl]carbamate is sourced from PubChem (CID 170205770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).