benzyl-[6-[butyl(thiophen-2-ylmethyl)carbamoyl]oxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl]carbamic acid

C29H43N3O6S — CID 175290735

IUPACbenzyl-[6-[butyl(thiophen-2-ylmethyl)carbamoyl]oxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl]carbamic acid
SMILESCCCCN(Cc1cccs1)C(=O)OCC(CCCCN(Cc1ccccc1)C(=O)O)NC(=O)OC(C)(C)C
InChIInChI=1S/C29H43N3O6S/c1-5-6-17-32(21-25-16-12-19-39-25)28(36)37-22-24(30-26(33)38-29(2,3)4)15-10-11-18-31(27(34)35)20-23-13-8-7-9-14-23/h7-9,12-14,16,19,24H,5-6,10-11,15,17-18,20-22H2,1-4H3,(H,30,33)(H,34,35)
InChIKeyBKXQPSBJIKRRAH-UHFFFAOYSA-N
MW561.75 g/mol
LogP6.73
Rot. Bonds15

About benzyl-[6-[butyl(thiophen-2-ylmethyl)carbamoyl]oxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl]carbamic acid

benzyl-[6-[butyl(thiophen-2-ylmethyl)carbamoyl]oxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl]carbamic acid (PubChem CID 175290735) has the molecular formula C29H43N3O6S and a molecular weight of 561.75 g/mol. Its IUPAC name is benzyl-[6-[butyl(thiophen-2-ylmethyl)carbamoyl]oxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl]carbamic acid.

Molecular Properties

Compound Namebenzyl-[6-[butyl(thiophen-2-ylmethyl)carbamoyl]oxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl]carbamic acid
PubChem CID175290735
Molecular FormulaC29H43N3O6S
Molecular Weight561.75 g/mol
Exact Mass561.29
IUPAC Namebenzyl-[6-[butyl(thiophen-2-ylmethyl)carbamoyl]oxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl]carbamic acid
SMILESCCCCN(Cc1cccs1)C(=O)OCC(CCCCN(Cc1ccccc1)C(=O)O)NC(=O)OC(C)(C)C
InChIInChI=1S/C29H43N3O6S/c1-5-6-17-32(21-25-16-12-19-39-25)28(36)37-22-24(30-26(33)38-29(2,3)4)15-10-11-18-31(27(34)35)20-23-13-8-7-9-14-23/h7-9,12-14,16,19,24H,5-6,10-11,15,17-18,20-22H2,1-4H3,(H,30,33)(H,34,35)
InChIKeyBKXQPSBJIKRRAH-UHFFFAOYSA-N
XLogP6.73
TPSA108.41 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.75
LogP ≤ 56.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

benzyl-[6-[bis(thiophen-2-ylmethyl)carbamoyloxy]-5-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl]carbamic acid
CID 175290691
benzyl-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-6-[pyridin-4-ylmethyl(thiophen-2-ylmethyl)amino]hexyl]carbamic acid
CID 175290779
benzyl N-[(5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[thiophene-2-carbonyl(thiophen-2-ylmethyl)amino]hexyl]carbamate
CID 123204677
[(5S)-6-[butyl(thiophen-2-ylmethyl)amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexyl]carbamic acid
CID 118113494
tert-butyl N-[(2R)-1-[bis(thiophen-2-ylmethyl)amino]-1-oxohexan-2-yl]carbamate
CID 140616777
benzyl N-[(5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-6-[2-thiophen-2-ylethyl(thiophen-2-ylmethyl)amino]hexyl]carbamate
CID 123407482
tert-butyl N-[(2R)-1-phenylmethoxyhexan-2-yl]carbamate
CID 130835886
[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]hexyl] N,N-bis(thiophen-2-ylmethyl)carbamate
CID 67704645
1,3-thiazol-5-ylmethyl N-benzyl-N-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl]carbamate
CID 70992469
benzyl N-[(5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[methyl(thiophen-2-ylmethyl)amino]-6-oxohexyl]carbamate
CID 140616780
[(5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-6-[pyridin-4-ylmethyl(thiophen-2-ylmethyl)amino]hexyl] N-benzylcarbamate
CID 123724731
tert-butyl N-[(2R)-1-(dipentylamino)-1-oxo-3-thiophen-2-ylpropan-2-yl]carbamate;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-thiophen-2-ylpropanoic acid
CID 67871332

Frequently Asked Questions

What is the IUPAC name of benzyl-[6-[butyl(thiophen-2-ylmethyl)carbamoyl]oxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl]carbamic acid?
The IUPAC name of benzyl-[6-[butyl(thiophen-2-ylmethyl)carbamoyl]oxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl]carbamic acid (CID 175290735) is benzyl-[6-[butyl(thiophen-2-ylmethyl)carbamoyl]oxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl]carbamic acid.
What is the SMILES notation for benzyl-[6-[butyl(thiophen-2-ylmethyl)carbamoyl]oxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl]carbamic acid?
The canonical SMILES for benzyl-[6-[butyl(thiophen-2-ylmethyl)carbamoyl]oxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl]carbamic acid is CCCCN(Cc1cccs1)C(=O)OCC(CCCCN(Cc1ccccc1)C(=O)O)NC(=O)OC(C)(C)C.
What is the InChIKey of benzyl-[6-[butyl(thiophen-2-ylmethyl)carbamoyl]oxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl]carbamic acid?
The InChIKey is BKXQPSBJIKRRAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H43N3O6S/c1-5-6-17-32(21-25-16-12-19-39-25)28(36)37-22-24(30-26(33)38-29(2,3)4)15-10-11-18-31(27(34)35)20-23-13-8-7-9-14-23/h7-9,12-14,16,19,24H,5-6,10-11,15,17-18,20-22H2,1-4H3,(H,30,33)(H,34,35).
What are the key properties of benzyl-[6-[butyl(thiophen-2-ylmethyl)carbamoyl]oxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl]carbamic acid?
benzyl-[6-[butyl(thiophen-2-ylmethyl)carbamoyl]oxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl]carbamic acid has a molecular weight of 561.75 g/mol, XLogP of 6.73, 15 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl-[6-[butyl(thiophen-2-ylmethyl)carbamoyl]oxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl]carbamic acid is sourced from PubChem (CID 175290735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).