tert-butyl N-[(3R,6S,9R)-3-[(1S,3R)-4-(butylamino)-1-hydroxy-3-methyl-4-oxobutyl]-6-methyl-5,8-dioxo-1,11-dithia-4,7-diazacyclohexadec-9-yl]carbamate

C27H50N4O6S2 — CID 11846305

IUPACtert-butyl N-[(3R,6S,9R)-3-[(1S,3R)-4-(butylamino)-1-hydroxy-3-methyl-4-oxobutyl]-6-methyl-5,8-dioxo-1,11-dithia-4,7-diazacyclohexadec-9-yl]carbamate
SMILESCCCCNC(=O)[C@H](C)C[C@H](O)[C@@H]1CSCCCCCSC[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@@H](C)C(=O)N1
InChIInChI=1S/C27H50N4O6S2/c1-7-8-12-28-23(33)18(2)15-22(32)20-16-38-13-10-9-11-14-39-17-21(31-26(36)37-27(4,5)6)25(35)29-19(3)24(34)30-20/h18-22,32H,7-17H2,1-6H3,(H,28,33)(H,29,35)(H,30,34)(H,31,36)/t18-,19+,20+,21+,22+/m1/s1
InChIKeyQIZVESZBDMJHKA-FXTUREPZSA-N
MW590.85 g/mol
LogP2.82
Rot. Bonds8

About tert-butyl N-[(3R,6S,9R)-3-[(1S,3R)-4-(butylamino)-1-hydroxy-3-methyl-4-oxobutyl]-6-methyl-5,8-dioxo-1,11-dithia-4,7-diazacyclohexadec-9-yl]carbamate

tert-butyl N-[(3R,6S,9R)-3-[(1S,3R)-4-(butylamino)-1-hydroxy-3-methyl-4-oxobutyl]-6-methyl-5,8-dioxo-1,11-dithia-4,7-diazacyclohexadec-9-yl]carbamate (PubChem CID 11846305) has the molecular formula C27H50N4O6S2 and a molecular weight of 590.85 g/mol. Its IUPAC name is tert-butyl N-[(3R,6S,9R)-3-[(1S,3R)-4-(butylamino)-1-hydroxy-3-methyl-4-oxobutyl]-6-methyl-5,8-dioxo-1,11-dithia-4,7-diazacyclohexadec-9-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3R,6S,9R)-3-[(1S,3R)-4-(butylamino)-1-hydroxy-3-methyl-4-oxobutyl]-6-methyl-5,8-dioxo-1,11-dithia-4,7-diazacyclohexadec-9-yl]carbamate
PubChem CID11846305
Molecular FormulaC27H50N4O6S2
Molecular Weight590.85 g/mol
Exact Mass590.32
IUPAC Nametert-butyl N-[(3R,6S,9R)-3-[(1S,3R)-4-(butylamino)-1-hydroxy-3-methyl-4-oxobutyl]-6-methyl-5,8-dioxo-1,11-dithia-4,7-diazacyclohexadec-9-yl]carbamate
SMILESCCCCNC(=O)[C@H](C)C[C@H](O)[C@@H]1CSCCCCCSC[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@@H](C)C(=O)N1
InChIInChI=1S/C27H50N4O6S2/c1-7-8-12-28-23(33)18(2)15-22(32)20-16-38-13-10-9-11-14-39-17-21(31-26(36)37-27(4,5)6)25(35)29-19(3)24(34)30-20/h18-22,32H,7-17H2,1-6H3,(H,28,33)(H,29,35)(H,30,34)(H,31,36)/t18-,19+,20+,21+,22+/m1/s1
InChIKeyQIZVESZBDMJHKA-FXTUREPZSA-N
XLogP2.82
TPSA145.86 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500590.85
LogP ≤ 52.82
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze tert-butyl N-[(3R,6S,9R)-3-[(1S,3R)-4-(butylamino)-1-hydroxy-3-methyl-4-oxobutyl]-6-methyl-5,8-dioxo-1,11-dithia-4,7-diazacyclohexadec-9-yl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3R,6S,9R)-3-[(1S,3R)-4-(butylamino)-1-hydroxy-3-methyl-4-oxobutyl]-6-methyl-5,8-dioxo-1,11-dithia-4,7-diazacyclohexadec-9-yl]carbamate?
The IUPAC name of tert-butyl N-[(3R,6S,9R)-3-[(1S,3R)-4-(butylamino)-1-hydroxy-3-methyl-4-oxobutyl]-6-methyl-5,8-dioxo-1,11-dithia-4,7-diazacyclohexadec-9-yl]carbamate (CID 11846305) is tert-butyl N-[(3R,6S,9R)-3-[(1S,3R)-4-(butylamino)-1-hydroxy-3-methyl-4-oxobutyl]-6-methyl-5,8-dioxo-1,11-dithia-4,7-diazacyclohexadec-9-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3R,6S,9R)-3-[(1S,3R)-4-(butylamino)-1-hydroxy-3-methyl-4-oxobutyl]-6-methyl-5,8-dioxo-1,11-dithia-4,7-diazacyclohexadec-9-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3R,6S,9R)-3-[(1S,3R)-4-(butylamino)-1-hydroxy-3-methyl-4-oxobutyl]-6-methyl-5,8-dioxo-1,11-dithia-4,7-diazacyclohexadec-9-yl]carbamate is CCCCNC(=O)[C@H](C)C[C@H](O)[C@@H]1CSCCCCCSC[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@@H](C)C(=O)N1.
What is the InChIKey of tert-butyl N-[(3R,6S,9R)-3-[(1S,3R)-4-(butylamino)-1-hydroxy-3-methyl-4-oxobutyl]-6-methyl-5,8-dioxo-1,11-dithia-4,7-diazacyclohexadec-9-yl]carbamate?
The InChIKey is QIZVESZBDMJHKA-FXTUREPZSA-N. The full InChI is InChI=1S/C27H50N4O6S2/c1-7-8-12-28-23(33)18(2)15-22(32)20-16-38-13-10-9-11-14-39-17-21(31-26(36)37-27(4,5)6)25(35)29-19(3)24(34)30-20/h18-22,32H,7-17H2,1-6H3,(H,28,33)(H,29,35)(H,30,34)(H,31,36)/t18-,19+,20+,21+,22+/m1/s1.
What are the key properties of tert-butyl N-[(3R,6S,9R)-3-[(1S,3R)-4-(butylamino)-1-hydroxy-3-methyl-4-oxobutyl]-6-methyl-5,8-dioxo-1,11-dithia-4,7-diazacyclohexadec-9-yl]carbamate?
tert-butyl N-[(3R,6S,9R)-3-[(1S,3R)-4-(butylamino)-1-hydroxy-3-methyl-4-oxobutyl]-6-methyl-5,8-dioxo-1,11-dithia-4,7-diazacyclohexadec-9-yl]carbamate has a molecular weight of 590.85 g/mol, XLogP of 2.82, 8 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3R,6S,9R)-3-[(1S,3R)-4-(butylamino)-1-hydroxy-3-methyl-4-oxobutyl]-6-methyl-5,8-dioxo-1,11-dithia-4,7-diazacyclohexadec-9-yl]carbamate is sourced from PubChem (CID 11846305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).