tert-butyl N-[6-(N-[(4-tert-butylbenzoyl)carbamoyl-sulfanylamino]anilino)-6-oxohexyl]carbamate

C29H40N4O5S — CID 91043443

IUPACtert-butyl N-[6-(N-[(4-tert-butylbenzoyl)carbamoyl-sulfanylamino]anilino)-6-oxohexyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCCCC(=O)N(c1ccccc1)N(S)C(=O)NC(=O)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C29H40N4O5S/c1-28(2,3)22-18-16-21(17-19-22)25(35)31-26(36)33(39)32(23-13-9-7-10-14-23)24(34)15-11-8-12-20-30-27(37)38-29(4,5)6/h7,9-10,13-14,16-19,39H,8,11-12,15,20H2,1-6H3,(H,30,37)(H,31,35,36)
InChIKeyMQGHRIFKFJLORN-UHFFFAOYSA-N
MW556.73 g/mol
LogP6.01
Rot. Bonds8

About tert-butyl N-[6-(N-[(4-tert-butylbenzoyl)carbamoyl-sulfanylamino]anilino)-6-oxohexyl]carbamate

tert-butyl N-[6-(N-[(4-tert-butylbenzoyl)carbamoyl-sulfanylamino]anilino)-6-oxohexyl]carbamate (PubChem CID 91043443) has the molecular formula C29H40N4O5S and a molecular weight of 556.73 g/mol. Its IUPAC name is tert-butyl N-[6-(N-[(4-tert-butylbenzoyl)carbamoyl-sulfanylamino]anilino)-6-oxohexyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[6-(N-[(4-tert-butylbenzoyl)carbamoyl-sulfanylamino]anilino)-6-oxohexyl]carbamate
PubChem CID91043443
Molecular FormulaC29H40N4O5S
Molecular Weight556.73 g/mol
Exact Mass556.27
IUPAC Nametert-butyl N-[6-(N-[(4-tert-butylbenzoyl)carbamoyl-sulfanylamino]anilino)-6-oxohexyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCCCC(=O)N(c1ccccc1)N(S)C(=O)NC(=O)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C29H40N4O5S/c1-28(2,3)22-18-16-21(17-19-22)25(35)31-26(36)33(39)32(23-13-9-7-10-14-23)24(34)15-11-8-12-20-30-27(37)38-29(4,5)6/h7,9-10,13-14,16-19,39H,8,11-12,15,20H2,1-6H3,(H,30,37)(H,31,35,36)
InChIKeyMQGHRIFKFJLORN-UHFFFAOYSA-N
XLogP6.01
TPSA108.05 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.73
LogP ≤ 56.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[6-[(2-methoxyphenyl)methyl-[8-[(2-methoxyphenyl)methyl-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]octyl]amino]-6-oxohexyl]carbamate
CID 11094031
tert-butyl N-[3-[3-[(4-tert-butylbenzoyl)amino]propylamino]-3-oxopropyl]carbamate
CID 108921611
tert-butyl N-[8-(dibutylamino)-8-oxooctyl]carbamate
CID 54265387
4-tert-butyl-N-[6-[(4-tert-butylbenzoyl)amino]hexyl]benzamide
CID 3415356
tert-butyl N-[3-(3-benzamidopropylamino)-3-oxopropyl]carbamate
CID 108921630
tert-butyl N-(5-hydroxyimino-5-phenylpentyl)carbamate
CID 173385151
tert-butyl N-[5-[(4-ethynylbenzoyl)amino]pentyl]carbamate
CID 155928446
tert-butyl N-[4-(2-benzoylhydrazinyl)-4-oxobutyl]carbamate
CID 9471691
tert-butyl N-[1-[benzoylcarbamoyl(sulfanyl)amino]-2-methylpropan-2-yl]carbamate
CID 87243386
tert-butyl N-[2-[(4-phenoxybenzoyl)amino]ethyl]carbamate
CID 16735191
benzyl N-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]carbamate
CID 15286885
tert-butyl N-[6-(benzylamino)hexyl]carbamate
CID 10913810

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[6-(N-[(4-tert-butylbenzoyl)carbamoyl-sulfanylamino]anilino)-6-oxohexyl]carbamate?
The IUPAC name of tert-butyl N-[6-(N-[(4-tert-butylbenzoyl)carbamoyl-sulfanylamino]anilino)-6-oxohexyl]carbamate (CID 91043443) is tert-butyl N-[6-(N-[(4-tert-butylbenzoyl)carbamoyl-sulfanylamino]anilino)-6-oxohexyl]carbamate.
What is the SMILES notation for tert-butyl N-[6-(N-[(4-tert-butylbenzoyl)carbamoyl-sulfanylamino]anilino)-6-oxohexyl]carbamate?
The canonical SMILES for tert-butyl N-[6-(N-[(4-tert-butylbenzoyl)carbamoyl-sulfanylamino]anilino)-6-oxohexyl]carbamate is CC(C)(C)OC(=O)NCCCCCC(=O)N(c1ccccc1)N(S)C(=O)NC(=O)c1ccc(C(C)(C)C)cc1.
What is the InChIKey of tert-butyl N-[6-(N-[(4-tert-butylbenzoyl)carbamoyl-sulfanylamino]anilino)-6-oxohexyl]carbamate?
The InChIKey is MQGHRIFKFJLORN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H40N4O5S/c1-28(2,3)22-18-16-21(17-19-22)25(35)31-26(36)33(39)32(23-13-9-7-10-14-23)24(34)15-11-8-12-20-30-27(37)38-29(4,5)6/h7,9-10,13-14,16-19,39H,8,11-12,15,20H2,1-6H3,(H,30,37)(H,31,35,36).
What are the key properties of tert-butyl N-[6-(N-[(4-tert-butylbenzoyl)carbamoyl-sulfanylamino]anilino)-6-oxohexyl]carbamate?
tert-butyl N-[6-(N-[(4-tert-butylbenzoyl)carbamoyl-sulfanylamino]anilino)-6-oxohexyl]carbamate has a molecular weight of 556.73 g/mol, XLogP of 6.01, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[6-(N-[(4-tert-butylbenzoyl)carbamoyl-sulfanylamino]anilino)-6-oxohexyl]carbamate is sourced from PubChem (CID 91043443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).