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-diazacyclopentadec-9-yl]carbamate

C26H48N4O6S2 — CID 11846304

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-diazacyclopentadec-9-yl]carbamate
SMILESCCCCNC(=O)[C@H](C)C[C@H](O)[C@@H]1CSCCCCSC[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@@H](C)C(=O)N1
InChIInChI=1S/C26H48N4O6S2/c1-7-8-11-27-22(32)17(2)14-21(31)19-15-37-12-9-10-13-38-16-20(30-25(35)36-26(4,5)6)24(34)28-18(3)23(33)29-19/h17-21,31H,7-16H2,1-6H3,(H,27,32)(H,28,34)(H,29,33)(H,30,35)/t17-,18+,19+,20+,21+/m1/s1
InChIKeyBPAQPSPAKQECRH-SYAJIYQZSA-N
MW576.83 g/mol
LogP2.43
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-diazacyclopentadec-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-diazacyclopentadec-9-yl]carbamate (PubChem CID 11846304) has the molecular formula C26H48N4O6S2 and a molecular weight of 576.83 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-diazacyclopentadec-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-diazacyclopentadec-9-yl]carbamate
PubChem CID11846304
Molecular FormulaC26H48N4O6S2
Molecular Weight576.83 g/mol
Exact Mass576.30
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-diazacyclopentadec-9-yl]carbamate
SMILESCCCCNC(=O)[C@H](C)C[C@H](O)[C@@H]1CSCCCCSC[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@@H](C)C(=O)N1
InChIInChI=1S/C26H48N4O6S2/c1-7-8-11-27-22(32)17(2)14-21(31)19-15-37-12-9-10-13-38-16-20(30-25(35)36-26(4,5)6)24(34)28-18(3)23(33)29-19/h17-21,31H,7-16H2,1-6H3,(H,27,32)(H,28,34)(H,29,33)(H,30,35)/t17-,18+,19+,20+,21+/m1/s1
InChIKeyBPAQPSPAKQECRH-SYAJIYQZSA-N
XLogP2.43
TPSA145.86 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500576.83
LogP ≤ 52.43
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-diazacyclopentadec-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

Related Compounds

{(E)-(3R,6S,9R)-3-[(1S,3R)-3-((S)-1-Butylcarbamoyl-2-methyl-propylcarb amoyl)-1-hydroxy-butyl]-6-methyl-5, 8-dioxo-1,11-dithia-4,7-diaza-cyclo pentadec-13-EN-9-YL}-carbamic acid tert-butyl ester
CID 9547928
tert-butyl N-[(3R,6S,9R)-3-[(1S,3R)-3-(butylcarbamoyl)-1-hydroxy-3-methylpropyl]-6-methyl-5,8-dioxo-1,11-dithia-4,7-diazacyclohexadecan-9-yl]carbamate
CID 11846305
tert-butyl N-[(3R,6S,9R,13Z)-3-[(1S,3R)-3-(butylcarbamoyl)-1-hydroxy-3-methylpropyl]-6-methyl-5,8-dioxo-1,11-dithia-4,7-diazacyclopentadec-13-en-9-yl]carbamate
CID 11846473
(2R,4S)-4-[(3R,6S,9R)-9-(acetylamino)-6-methyl-5,8-dioxo-1,11-dithia-4,7-diazacyclopentadecan-3-yl]-N-butyl-4-hydroxy-2-methylbutanamide
CID 11846474
(2R,4S)-4-[(3R,6S,9R)-9-(acetylamino)-6-methyl-5,8-dioxo-1,11-dithia-4,7-diazacyclohexadecan-3-yl]-N-butyl-4-hydroxy-2-methylbutanamide
CID 11846475
(2R,4S)-N-butyl-4-hydroxy-2-methyl-4-[(3R,6S,13E)-6-methyl-5,8-dioxo-1,11-dithia-4,7-diazacyclopentadec-13-en-3-yl]butanamide
CID 11846478
tert-butyl N-[(3R,6S,9R,13Z)-3-[(1S,3R)-3-{[(1S)-1-(butylcarbamoyl)-2-methylpropyl]carbamoyl}-1-hydroxy-3-methylpropyl]-6-methyl-5,8-dioxo-1,11-dithia-4,7-diazacyclopentadec-13-en-9-yl]carbamate
CID 11846645
tert-butyl N-[(3R,6S,9R)-3-[(1S,3R)-3-(butylcarbamoyl)-1-hydroxy-3-methylpropyl]-6-methyl-5,8-dioxo-1,11-dithia-4,7-diazacycloheptadecan-9-yl]carbamate
CID 11846965
tert-butyl N-[(3R,6S,9R,13E)-3-[(1S,3R)-3-(butylcarbamoyl)-1-hydroxy-3-methylpropyl]-6-methyl-5,8-dioxo-1,11-dithia-4,7-diazacyclopentadec-13-en-9-yl]carbamate
CID 11846966
(2R,4S)-4-[(3R,6S,9R)-9-(acetylamino)-6-methyl-5,8-dioxo-1,11-dithia-4,7-diazacycloheptadecan-3-yl]-N-butyl-4-hydroxy-2-methylbutanamide
CID 11846967
(2R,4S)-4-[(3R,6S,9R,13E)-9-amino-6-methyl-5,8-dioxo-1,11-dithia-4,7-diazacyclopentadec-13-en-3-yl]-N-butyl-4-hydroxy-2-methylbutanamide
CID 23647294
(2r,4s,5s)-N-Butyl-4-Hydroxy-2,7-Dimethyl-5-{[n-(4-Methylpentanoyl)-L-Methionyl]amino}octanamide
CID 25163980

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-diazacyclopentadec-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-diazacyclopentadec-9-yl]carbamate (CID 11846304) 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-diazacyclopentadec-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-diazacyclopentadec-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-diazacyclopentadec-9-yl]carbamate is CCCCNC(=O)[C@H](C)C[C@H](O)[C@@H]1CSCCCCSC[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-diazacyclopentadec-9-yl]carbamate?
The InChIKey is BPAQPSPAKQECRH-SYAJIYQZSA-N. The full InChI is InChI=1S/C26H48N4O6S2/c1-7-8-11-27-22(32)17(2)14-21(31)19-15-37-12-9-10-13-38-16-20(30-25(35)36-26(4,5)6)24(34)28-18(3)23(33)29-19/h17-21,31H,7-16H2,1-6H3,(H,27,32)(H,28,34)(H,29,33)(H,30,35)/t17-,18+,19+,20+,21+/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-diazacyclopentadec-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-diazacyclopentadec-9-yl]carbamate has a molecular weight of 576.83 g/mol, XLogP of 2.43, 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-diazacyclopentadec-9-yl]carbamate is sourced from PubChem (CID 11846304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).