tert-butyl N-[(2S)-3-[[(4S,5S,7R)-5-hydroxy-2,7-dimethyl-8-[[(2S)-3-methyl-1-(2-methylpropylamino)-1-oxobutan-2-yl]amino]-8-oxooctan-4-yl]amino]-2-[[(2R)-3-methyl-2-[(4-methyl-1,3-thiazol-2-yl)methyl]butanoyl]amino]-3-oxopropyl]carbamate

C37H66N6O7S — CID 118724893

About tert-butyl N-[(2S)-3-[[(4S,5S,7R)-5-hydroxy-2,7-dimethyl-8-[[(2S)-3-methyl-1-(2-methylpropylamino)-1-oxobutan-2-yl]amino]-8-oxooctan-4-yl]amino]-2-[[(2R)-3-methyl-2-[(4-methyl-1,3-thiazol-2-yl)methyl]butanoyl]amino]-3-oxopropyl]carbamate

tert-butyl N-[(2S)-3-[[(4S,5S,7R)-5-hydroxy-2,7-dimethyl-8-[[(2S)-3-methyl-1-(2-methylpropylamino)-1-oxobutan-2-yl]amino]-8-oxooctan-4-yl]amino]-2-[[(2R)-3-methyl-2-[(4-methyl-1,3-thiazol-2-yl)methyl]butanoyl]amino]-3-oxopropyl]carbamate (PubChem CID 118724893) has the molecular formula C37H66N6O7S and a molecular weight of 739.04 g/mol. Its IUPAC name is tert-butyl N-[(2S)-3-[[(4S,5S,7R)-5-hydroxy-2,7-dimethyl-8-[[(2S)-3-methyl-1-(2-methylpropylamino)-1-oxobutan-2-yl]amino]-8-oxooctan-4-yl]amino]-2-[[(2R)-3-methyl-2-[(4-methyl-1,3-thiazol-2-yl)methyl]butanoyl]amino]-3-oxopropyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(2S)-3-[[(4S,5S,7R)-5-hydroxy-2,7-dimethyl-8-[[(2S)-3-methyl-1-(2-methylpropylamino)-1-oxobutan-2-yl]amino]-8-oxooctan-4-yl]amino]-2-[[(2R)-3-methyl-2-[(4-methyl-1,3-thiazol-2-yl)methyl]butanoyl]amino]-3-oxopropyl]carbamate
• PubChem CID: 118724893
• Molecular Formula: C37H66N6O7S
• Molecular Weight: 739.04 g/mol
• Exact Mass: 738.47
• IUPAC Name: tert-butyl N-[(2S)-3-[[(4S,5S,7R)-5-hydroxy-2,7-dimethyl-8-[[(2S)-3-methyl-1-(2-methylpropylamino)-1-oxobutan-2-yl]amino]-8-oxooctan-4-yl]amino]-2-[[(2R)-3-methyl-2-[(4-methyl-1,3-thiazol-2-yl)methyl]butanoyl]amino]-3-oxopropyl]carbamate
• SMILES: Cc1csc(C[C@@H](C(=O)N[C@@H](CNC(=O)OC(C)(C)C)C(=O)N[C@@H](CC(C)C)[C@@H](O)C[C@@H](C)C(=O)N[C@H](C(=O)NCC(C)C)C(C)C)C(C)C)n1
• InChI: InChI=1S/C37H66N6O7S/c1-20(2)14-27(29(44)15-24(9)32(45)43-31(23(7)8)35(48)38-17-21(3)4)41-34(47)28(18-39-36(49)50-37(11,12)13)42-33(46)26(22(5)6)16-30-40-25(10)19-51-30/h19-24,26-29,31,44H,14-18H2,1-13H3,(H,38,48)(H,39,49)(H,41,47)(H,42,46)(H,43,45)/t24-,26-,27+,28+,29+,31+/m1/s1
• InChIKey: COBOJBMHVOSHTJ-UUQCCNARSA-N
• XLogP: 4.11
• TPSA: 187.85 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 20
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	739.04
LogP ≤ 5	4.11
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-3-[[(4S,5S,7R)-5-hydroxy-2,7-dimethyl-8-[[(2S)-3-methyl-1-(2-methylpropylamino)-1-oxobutan-2-yl]amino]-8-oxooctan-4-yl]amino]-2-[[(2R)-3-methyl-2-[(4-methyl-1,3-thiazol-2-yl)methyl]butanoyl]amino]-3-oxopropyl]carbamate?

The IUPAC name of tert-butyl N-[(2S)-3-[[(4S,5S,7R)-5-hydroxy-2,7-dimethyl-8-[[(2S)-3-methyl-1-(2-methylpropylamino)-1-oxobutan-2-yl]amino]-8-oxooctan-4-yl]amino]-2-[[(2R)-3-methyl-2-[(4-methyl-1,3-thiazol-2-yl)methyl]butanoyl]amino]-3-oxopropyl]carbamate (CID 118724893) is tert-butyl N-[(2S)-3-[[(4S,5S,7R)-5-hydroxy-2,7-dimethyl-8-[[(2S)-3-methyl-1-(2-methylpropylamino)-1-oxobutan-2-yl]amino]-8-oxooctan-4-yl]amino]-2-[[(2R)-3-methyl-2-[(4-methyl-1,3-thiazol-2-yl)methyl]butanoyl]amino]-3-oxopropyl]carbamate.

What is the SMILES notation for tert-butyl N-[(2S)-3-[[(4S,5S,7R)-5-hydroxy-2,7-dimethyl-8-[[(2S)-3-methyl-1-(2-methylpropylamino)-1-oxobutan-2-yl]amino]-8-oxooctan-4-yl]amino]-2-[[(2R)-3-methyl-2-[(4-methyl-1,3-thiazol-2-yl)methyl]butanoyl]amino]-3-oxopropyl]carbamate?

The canonical SMILES for tert-butyl N-[(2S)-3-[[(4S,5S,7R)-5-hydroxy-2,7-dimethyl-8-[[(2S)-3-methyl-1-(2-methylpropylamino)-1-oxobutan-2-yl]amino]-8-oxooctan-4-yl]amino]-2-[[(2R)-3-methyl-2-[(4-methyl-1,3-thiazol-2-yl)methyl]butanoyl]amino]-3-oxopropyl]carbamate is Cc1csc(C[C@@H](C(=O)N[C@@H](CNC(=O)OC(C)(C)C)C(=O)N[C@@H](CC(C)C)[C@@H](O)C[C@@H](C)C(=O)N[C@H](C(=O)NCC(C)C)C(C)C)C(C)C)n1.

What is the InChIKey of tert-butyl N-[(2S)-3-[[(4S,5S,7R)-5-hydroxy-2,7-dimethyl-8-[[(2S)-3-methyl-1-(2-methylpropylamino)-1-oxobutan-2-yl]amino]-8-oxooctan-4-yl]amino]-2-[[(2R)-3-methyl-2-[(4-methyl-1,3-thiazol-2-yl)methyl]butanoyl]amino]-3-oxopropyl]carbamate?

The InChIKey is COBOJBMHVOSHTJ-UUQCCNARSA-N. The full InChI is InChI=1S/C37H66N6O7S/c1-20(2)14-27(29(44)15-24(9)32(45)43-31(23(7)8)35(48)38-17-21(3)4)41-34(47)28(18-39-36(49)50-37(11,12)13)42-33(46)26(22(5)6)16-30-40-25(10)19-51-30/h19-24,26-29,31,44H,14-18H2,1-13H3,(H,38,48)(H,39,49)(H,41,47)(H,42,46)(H,43,45)/t24-,26-,27+,28+,29+,31+/m1/s1.

What are the key properties of tert-butyl N-[(2S)-3-[[(4S,5S,7R)-5-hydroxy-2,7-dimethyl-8-[[(2S)-3-methyl-1-(2-methylpropylamino)-1-oxobutan-2-yl]amino]-8-oxooctan-4-yl]amino]-2-[[(2R)-3-methyl-2-[(4-methyl-1,3-thiazol-2-yl)methyl]butanoyl]amino]-3-oxopropyl]carbamate?

tert-butyl N-[(2S)-3-[[(4S,5S,7R)-5-hydroxy-2,7-dimethyl-8-[[(2S)-3-methyl-1-(2-methylpropylamino)-1-oxobutan-2-yl]amino]-8-oxooctan-4-yl]amino]-2-[[(2R)-3-methyl-2-[(4-methyl-1,3-thiazol-2-yl)methyl]butanoyl]amino]-3-oxopropyl]carbamate has a molecular weight of 739.04 g/mol, XLogP of 4.11, 20 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(2S)-3-[[(4S,5S,7R)-5-hydroxy-2,7-dimethyl-8-[[(2S)-3-methyl-1-(2-methylpropylamino)-1-oxobutan-2-yl]amino]-8-oxooctan-4-yl]amino]-2-[[(2R)-3-methyl-2-[(4-methyl-1,3-thiazol-2-yl)methyl]butanoyl]amino]-3-oxopropyl]carbamate is sourced from PubChem (CID 118724893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).