[(5S)-6-[bis(thiophen-2-ylmethyl)amino]-5-(ethoxycarbonylamino)-6-oxohexyl] N-benzylcarbamate

C27H33N3O5S2 — CID 123495586

IUPAC[(5S)-6-[bis(thiophen-2-ylmethyl)amino]-5-(ethoxycarbonylamino)-6-oxohexyl] N-benzylcarbamate
SMILESCCOC(=O)N[C@@H](CCCCOC(=O)NCc1ccccc1)C(=O)N(Cc1cccs1)Cc1cccs1
InChIInChI=1S/C27H33N3O5S2/c1-2-34-27(33)29-24(14-6-7-15-35-26(32)28-18-21-10-4-3-5-11-21)25(31)30(19-22-12-8-16-36-22)20-23-13-9-17-37-23/h3-5,8-13,16-17,24H,2,6-7,14-15,18-20H2,1H3,(H,28,32)(H,29,33)/t24-/m0/s1
InChIKeyNFZXOTIXLSZRPL-DEOSSOPVSA-N
MW543.71 g/mol
LogP5.55
Rot. Bonds14

About [(5S)-6-[bis(thiophen-2-ylmethyl)amino]-5-(ethoxycarbonylamino)-6-oxohexyl] N-benzylcarbamate

[(5S)-6-[bis(thiophen-2-ylmethyl)amino]-5-(ethoxycarbonylamino)-6-oxohexyl] N-benzylcarbamate (PubChem CID 123495586) has the molecular formula C27H33N3O5S2 and a molecular weight of 543.71 g/mol. Its IUPAC name is [(5S)-6-[bis(thiophen-2-ylmethyl)amino]-5-(ethoxycarbonylamino)-6-oxohexyl] N-benzylcarbamate.

Molecular Properties

Compound Name[(5S)-6-[bis(thiophen-2-ylmethyl)amino]-5-(ethoxycarbonylamino)-6-oxohexyl] N-benzylcarbamate
PubChem CID123495586
Molecular FormulaC27H33N3O5S2
Molecular Weight543.71 g/mol
Exact Mass543.19
IUPAC Name[(5S)-6-[bis(thiophen-2-ylmethyl)amino]-5-(ethoxycarbonylamino)-6-oxohexyl] N-benzylcarbamate
SMILESCCOC(=O)N[C@@H](CCCCOC(=O)NCc1ccccc1)C(=O)N(Cc1cccs1)Cc1cccs1
InChIInChI=1S/C27H33N3O5S2/c1-2-34-27(33)29-24(14-6-7-15-35-26(32)28-18-21-10-4-3-5-11-21)25(31)30(19-22-12-8-16-36-22)20-23-13-9-17-37-23/h3-5,8-13,16-17,24H,2,6-7,14-15,18-20H2,1H3,(H,28,32)(H,29,33)/t24-/m0/s1
InChIKeyNFZXOTIXLSZRPL-DEOSSOPVSA-N
XLogP5.55
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.71
LogP ≤ 55.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[(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-[(2S)-6-(benzylcarbamoyloxy)-1-[bis(thiophen-2-ylmethyl)amino]-1-oxohexan-2-yl]-N-methylcarbamate
CID 123909548
[(5S)-6-[bis(pyridin-4-ylmethyl)amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexyl] N-benzylcarbamate
CID 123808006
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-[bis(thiophen-2-ylmethyl)amino]-1-oxohexan-2-yl]carbamate
CID 140616777
benzyl-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-6-[pyridin-4-ylmethyl(thiophen-2-ylmethyl)amino]hexyl]carbamic acid
CID 175290779
[(5S)-6-[butyl(thiophen-2-ylmethyl)amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexyl]carbamic acid
CID 118113494
2-(methylcarbamoylamino)-N,N-bis(thiophen-2-ylmethyl)hexanamide
CID 76534196
[[(2S)-1-[bis(thiophen-2-ylmethyl)amino]-1-oxohexan-2-yl]carbamoylamino] (2R)-2-phenylpropanoate
CID 175290759
benzyl N-[(5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[methyl(thiophen-2-ylmethyl)amino]-6-oxohexyl]carbamate
CID 140616780
benzene;ethyl N-benzylcarbamate
CID 67715166
3-[[(2S)-1-[bis(thiophen-2-ylmethyl)amino]-1-oxohexan-2-yl]carbamoylamino]butanoic acid
CID 118620773

Frequently Asked Questions

What is the IUPAC name of [(5S)-6-[bis(thiophen-2-ylmethyl)amino]-5-(ethoxycarbonylamino)-6-oxohexyl] N-benzylcarbamate?
The IUPAC name of [(5S)-6-[bis(thiophen-2-ylmethyl)amino]-5-(ethoxycarbonylamino)-6-oxohexyl] N-benzylcarbamate (CID 123495586) is [(5S)-6-[bis(thiophen-2-ylmethyl)amino]-5-(ethoxycarbonylamino)-6-oxohexyl] N-benzylcarbamate.
What is the SMILES notation for [(5S)-6-[bis(thiophen-2-ylmethyl)amino]-5-(ethoxycarbonylamino)-6-oxohexyl] N-benzylcarbamate?
The canonical SMILES for [(5S)-6-[bis(thiophen-2-ylmethyl)amino]-5-(ethoxycarbonylamino)-6-oxohexyl] N-benzylcarbamate is CCOC(=O)N[C@@H](CCCCOC(=O)NCc1ccccc1)C(=O)N(Cc1cccs1)Cc1cccs1.
What is the InChIKey of [(5S)-6-[bis(thiophen-2-ylmethyl)amino]-5-(ethoxycarbonylamino)-6-oxohexyl] N-benzylcarbamate?
The InChIKey is NFZXOTIXLSZRPL-DEOSSOPVSA-N. The full InChI is InChI=1S/C27H33N3O5S2/c1-2-34-27(33)29-24(14-6-7-15-35-26(32)28-18-21-10-4-3-5-11-21)25(31)30(19-22-12-8-16-36-22)20-23-13-9-17-37-23/h3-5,8-13,16-17,24H,2,6-7,14-15,18-20H2,1H3,(H,28,32)(H,29,33)/t24-/m0/s1.
What are the key properties of [(5S)-6-[bis(thiophen-2-ylmethyl)amino]-5-(ethoxycarbonylamino)-6-oxohexyl] N-benzylcarbamate?
[(5S)-6-[bis(thiophen-2-ylmethyl)amino]-5-(ethoxycarbonylamino)-6-oxohexyl] N-benzylcarbamate has a molecular weight of 543.71 g/mol, XLogP of 5.55, 14 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(5S)-6-[bis(thiophen-2-ylmethyl)amino]-5-(ethoxycarbonylamino)-6-oxohexyl] N-benzylcarbamate is sourced from PubChem (CID 123495586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).