[(5S)-6-[butyl(thiophen-2-ylmethyl)amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexyl]carbamic acid

C21H35N3O5S — CID 118113494

IUPAC[(5S)-6-[butyl(thiophen-2-ylmethyl)amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexyl]carbamic acid
SMILESCCCCN(Cc1cccs1)C(=O)[C@H](CCCCNC(=O)O)NC(=O)OC(C)(C)C
InChIInChI=1S/C21H35N3O5S/c1-5-6-13-24(15-16-10-9-14-30-16)18(25)17(11-7-8-12-22-19(26)27)23-20(28)29-21(2,3)4/h9-10,14,17,22H,5-8,11-13,15H2,1-4H3,(H,23,28)(H,26,27)/t17-/m0/s1
InChIKeyYCSMHBFCMVUIAE-KRWDZBQOSA-N
MW441.59 g/mol
LogP4.21
Rot. Bonds12

About [(5S)-6-[butyl(thiophen-2-ylmethyl)amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexyl]carbamic acid

[(5S)-6-[butyl(thiophen-2-ylmethyl)amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexyl]carbamic acid (PubChem CID 118113494) has the molecular formula C21H35N3O5S and a molecular weight of 441.59 g/mol. Its IUPAC name is [(5S)-6-[butyl(thiophen-2-ylmethyl)amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexyl]carbamic acid.

Molecular Properties

Compound Name[(5S)-6-[butyl(thiophen-2-ylmethyl)amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexyl]carbamic acid
PubChem CID118113494
Molecular FormulaC21H35N3O5S
Molecular Weight441.59 g/mol
Exact Mass441.23
IUPAC Name[(5S)-6-[butyl(thiophen-2-ylmethyl)amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexyl]carbamic acid
SMILESCCCCN(Cc1cccs1)C(=O)[C@H](CCCCNC(=O)O)NC(=O)OC(C)(C)C
InChIInChI=1S/C21H35N3O5S/c1-5-6-13-24(15-16-10-9-14-30-16)18(25)17(11-7-8-12-22-19(26)27)23-20(28)29-21(2,3)4/h9-10,14,17,22H,5-8,11-13,15H2,1-4H3,(H,23,28)(H,26,27)/t17-/m0/s1
InChIKeyYCSMHBFCMVUIAE-KRWDZBQOSA-N
XLogP4.21
TPSA107.97 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.59
LogP ≤ 54.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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-[(2S)-1-[bis(thiophen-2-ylmethyl)amino]-1-oxo-6-(thiophen-2-ylsulfonylamino)hexan-2-yl]carbamate
CID 140616755
benzyl-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-6-[pyridin-4-ylmethyl(thiophen-2-ylmethyl)amino]hexyl]carbamic acid
CID 175290779
tert-butyl N-[(2S)-1-[bis(thiophen-2-ylmethyl)amino]-6-(9H-fluoren-9-ylmethoxycarbonylamino)-1-oxohexan-2-yl]carbamate
CID 67706548
benzyl N-[(5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[methyl(thiophen-2-ylmethyl)amino]-6-oxohexyl]carbamate
CID 140616780
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
[(5S)-6-[bis(pyridin-4-ylmethyl)amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexyl]carbamic acid
CID 118113524
benzyl-[6-[butyl(thiophen-2-ylmethyl)carbamoyl]oxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl]carbamic acid
CID 175290735
[(5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-6-[pyridin-4-ylmethyl(thiophen-2-ylmethyl)amino]hexyl] N-benzylcarbamate
CID 123724731
2-(methylcarbamoylamino)-N,N-bis(thiophen-2-ylmethyl)hexanamide
CID 76534196
tert-butyl N-[4-[ethyl(thiophen-2-ylmethyl)amino]-4-oxobutyl]carbamate
CID 134029504

Frequently Asked Questions

What is the IUPAC name of [(5S)-6-[butyl(thiophen-2-ylmethyl)amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexyl]carbamic acid?
The IUPAC name of [(5S)-6-[butyl(thiophen-2-ylmethyl)amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexyl]carbamic acid (CID 118113494) is [(5S)-6-[butyl(thiophen-2-ylmethyl)amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexyl]carbamic acid.
What is the SMILES notation for [(5S)-6-[butyl(thiophen-2-ylmethyl)amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexyl]carbamic acid?
The canonical SMILES for [(5S)-6-[butyl(thiophen-2-ylmethyl)amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexyl]carbamic acid is CCCCN(Cc1cccs1)C(=O)[C@H](CCCCNC(=O)O)NC(=O)OC(C)(C)C.
What is the InChIKey of [(5S)-6-[butyl(thiophen-2-ylmethyl)amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexyl]carbamic acid?
The InChIKey is YCSMHBFCMVUIAE-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H35N3O5S/c1-5-6-13-24(15-16-10-9-14-30-16)18(25)17(11-7-8-12-22-19(26)27)23-20(28)29-21(2,3)4/h9-10,14,17,22H,5-8,11-13,15H2,1-4H3,(H,23,28)(H,26,27)/t17-/m0/s1.
What are the key properties of [(5S)-6-[butyl(thiophen-2-ylmethyl)amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexyl]carbamic acid?
[(5S)-6-[butyl(thiophen-2-ylmethyl)amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexyl]carbamic acid has a molecular weight of 441.59 g/mol, XLogP of 4.21, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(5S)-6-[butyl(thiophen-2-ylmethyl)amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexyl]carbamic acid is sourced from PubChem (CID 118113494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).