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-diazacycloheptadec-9-yl]carbamate

C28H52N4O6S2 — CID 11846965

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-diazacycloheptadec-9-yl]carbamate
SMILESCCCCNC(=O)[C@H](C)C[C@H](O)[C@@H]1CSCCCCCCSC[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@@H](C)C(=O)N1
InChIInChI=1S/C28H52N4O6S2/c1-7-8-13-29-24(34)19(2)16-23(33)21-17-39-14-11-9-10-12-15-40-18-22(32-27(37)38-28(4,5)6)26(36)30-20(3)25(35)31-21/h19-23,33H,7-18H2,1-6H3,(H,29,34)(H,30,36)(H,31,35)(H,32,37)/t19-,20+,21+,22+,23+/m1/s1
InChIKeyNOOSPYIDAYECEH-QCBQRGATSA-N
MW604.88 g/mol
LogP3.21
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-diazacycloheptadec-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-diazacycloheptadec-9-yl]carbamate (PubChem CID 11846965) has the molecular formula C28H52N4O6S2 and a molecular weight of 604.88 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-diazacycloheptadec-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-diazacycloheptadec-9-yl]carbamate
PubChem CID11846965
Molecular FormulaC28H52N4O6S2
Molecular Weight604.88 g/mol
Exact Mass604.33
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-diazacycloheptadec-9-yl]carbamate
SMILESCCCCNC(=O)[C@H](C)C[C@H](O)[C@@H]1CSCCCCCCSC[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@@H](C)C(=O)N1
InChIInChI=1S/C28H52N4O6S2/c1-7-8-13-29-24(34)19(2)16-23(33)21-17-39-14-11-9-10-12-15-40-18-22(32-27(37)38-28(4,5)6)26(36)30-20(3)25(35)31-21/h19-23,33H,7-18H2,1-6H3,(H,29,34)(H,30,36)(H,31,35)(H,32,37)/t19-,20+,21+,22+,23+/m1/s1
InChIKeyNOOSPYIDAYECEH-QCBQRGATSA-N
XLogP3.21
TPSA145.86 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500604.88
LogP ≤ 53.21
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-diazacycloheptadec-9-yl]carbamate with MolForge

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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-diazacycloheptadec-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-diazacycloheptadec-9-yl]carbamate (CID 11846965) 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-diazacycloheptadec-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-diazacycloheptadec-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-diazacycloheptadec-9-yl]carbamate is CCCCNC(=O)[C@H](C)C[C@H](O)[C@@H]1CSCCCCCCSC[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-diazacycloheptadec-9-yl]carbamate?
The InChIKey is NOOSPYIDAYECEH-QCBQRGATSA-N. The full InChI is InChI=1S/C28H52N4O6S2/c1-7-8-13-29-24(34)19(2)16-23(33)21-17-39-14-11-9-10-12-15-40-18-22(32-27(37)38-28(4,5)6)26(36)30-20(3)25(35)31-21/h19-23,33H,7-18H2,1-6H3,(H,29,34)(H,30,36)(H,31,35)(H,32,37)/t19-,20+,21+,22+,23+/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-diazacycloheptadec-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-diazacycloheptadec-9-yl]carbamate has a molecular weight of 604.88 g/mol, XLogP of 3.21, 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-diazacycloheptadec-9-yl]carbamate is sourced from PubChem (CID 11846965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).