[[(2S)-1-[bis(thiophen-2-ylmethyl)amino]-1-oxohexan-2-yl]carbamoylamino] (2R)-2-phenylpropanoate

C26H31N3O4S2 — CID 175290759

IUPAC[[(2S)-1-[bis(thiophen-2-ylmethyl)amino]-1-oxohexan-2-yl]carbamoylamino] (2R)-2-phenylpropanoate
SMILESCCCC[C@H](NC(=O)NOC(=O)[C@H](C)c1ccccc1)C(=O)N(Cc1cccs1)Cc1cccs1
InChIInChI=1S/C26H31N3O4S2/c1-3-4-14-23(27-26(32)28-33-25(31)19(2)20-10-6-5-7-11-20)24(30)29(17-21-12-8-15-34-21)18-22-13-9-16-35-22/h5-13,15-16,19,23H,3-4,14,17-18H2,1-2H3,(H2,27,28,32)/t19-,23+/m1/s1
InChIKeyOQNQPILBPDKTMC-XXBNENTESA-N
MW513.69 g/mol
LogP5.46
Rot. Bonds11

About [[(2S)-1-[bis(thiophen-2-ylmethyl)amino]-1-oxohexan-2-yl]carbamoylamino] (2R)-2-phenylpropanoate

[[(2S)-1-[bis(thiophen-2-ylmethyl)amino]-1-oxohexan-2-yl]carbamoylamino] (2R)-2-phenylpropanoate (PubChem CID 175290759) has the molecular formula C26H31N3O4S2 and a molecular weight of 513.69 g/mol. Its IUPAC name is [[(2S)-1-[bis(thiophen-2-ylmethyl)amino]-1-oxohexan-2-yl]carbamoylamino] (2R)-2-phenylpropanoate.

Molecular Properties

Compound Name[[(2S)-1-[bis(thiophen-2-ylmethyl)amino]-1-oxohexan-2-yl]carbamoylamino] (2R)-2-phenylpropanoate
PubChem CID175290759
Molecular FormulaC26H31N3O4S2
Molecular Weight513.69 g/mol
Exact Mass513.18
IUPAC Name[[(2S)-1-[bis(thiophen-2-ylmethyl)amino]-1-oxohexan-2-yl]carbamoylamino] (2R)-2-phenylpropanoate
SMILESCCCC[C@H](NC(=O)NOC(=O)[C@H](C)c1ccccc1)C(=O)N(Cc1cccs1)Cc1cccs1
InChIInChI=1S/C26H31N3O4S2/c1-3-4-14-23(27-26(32)28-33-25(31)19(2)20-10-6-5-7-11-20)24(30)29(17-21-12-8-15-34-21)18-22-13-9-16-35-22/h5-13,15-16,19,23H,3-4,14,17-18H2,1-2H3,(H2,27,28,32)/t19-,23+/m1/s1
InChIKeyOQNQPILBPDKTMC-XXBNENTESA-N
XLogP5.46
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.69
LogP ≤ 55.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(methylcarbamoylamino)-N,N-bis(thiophen-2-ylmethyl)hexanamide
CID 76534196
3-[[(2S)-1-[bis(thiophen-2-ylmethyl)amino]-1-oxohexan-2-yl]carbamoylamino]butanoic acid
CID 118620773
tert-butyl N-[(2R)-1-[bis(thiophen-2-ylmethyl)amino]-1-oxohexan-2-yl]carbamate
CID 140616777
(3S)-3-[[(2S)-1-[bis(thiophen-2-ylmethyl)amino]-1-oxohexan-2-yl]carbamoylamino]-3-(1,3,2-dioxazolidin-2-yl)propanoic acid
CID 142647780
[(5S)-6-[bis(thiophen-2-ylmethyl)amino]-5-(ethoxycarbonylamino)-6-oxohexyl] N-benzylcarbamate
CID 123495586
3-amino-N-ethyl-2-methyl-3-phenyl-N-(thiophen-2-ylmethyl)propanamide
CID 75468778
[(5S)-6-[butyl(thiophen-2-ylmethyl)amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexyl]carbamic acid
CID 118113494
N-ethyl-2,2-diphenyl-N-(thiophen-2-ylmethyl)acetamide
CID 134014388
(2S)-2-amino-N,N-bis(thiophen-2-ylmethyl)butanamide;hydrochloride
CID 119271767
bis(thiophen-2-ylmethyl)carbamoylsulfanyl-[(2S)-hexan-2-yl]carbamic acid
CID 87946200
(2S)-2-amino-N,N-bis(thiophen-2-ylmethyl)propanamide;hydrochloride
CID 119271759
methyl (2R)-2-[[amino-[bis(thiophen-2-ylmethyl)amino]methylidene]amino]hexanoate
CID 163791117

Frequently Asked Questions

What is the IUPAC name of [[(2S)-1-[bis(thiophen-2-ylmethyl)amino]-1-oxohexan-2-yl]carbamoylamino] (2R)-2-phenylpropanoate?
The IUPAC name of [[(2S)-1-[bis(thiophen-2-ylmethyl)amino]-1-oxohexan-2-yl]carbamoylamino] (2R)-2-phenylpropanoate (CID 175290759) is [[(2S)-1-[bis(thiophen-2-ylmethyl)amino]-1-oxohexan-2-yl]carbamoylamino] (2R)-2-phenylpropanoate.
What is the SMILES notation for [[(2S)-1-[bis(thiophen-2-ylmethyl)amino]-1-oxohexan-2-yl]carbamoylamino] (2R)-2-phenylpropanoate?
The canonical SMILES for [[(2S)-1-[bis(thiophen-2-ylmethyl)amino]-1-oxohexan-2-yl]carbamoylamino] (2R)-2-phenylpropanoate is CCCC[C@H](NC(=O)NOC(=O)[C@H](C)c1ccccc1)C(=O)N(Cc1cccs1)Cc1cccs1.
What is the InChIKey of [[(2S)-1-[bis(thiophen-2-ylmethyl)amino]-1-oxohexan-2-yl]carbamoylamino] (2R)-2-phenylpropanoate?
The InChIKey is OQNQPILBPDKTMC-XXBNENTESA-N. The full InChI is InChI=1S/C26H31N3O4S2/c1-3-4-14-23(27-26(32)28-33-25(31)19(2)20-10-6-5-7-11-20)24(30)29(17-21-12-8-15-34-21)18-22-13-9-16-35-22/h5-13,15-16,19,23H,3-4,14,17-18H2,1-2H3,(H2,27,28,32)/t19-,23+/m1/s1.
What are the key properties of [[(2S)-1-[bis(thiophen-2-ylmethyl)amino]-1-oxohexan-2-yl]carbamoylamino] (2R)-2-phenylpropanoate?
[[(2S)-1-[bis(thiophen-2-ylmethyl)amino]-1-oxohexan-2-yl]carbamoylamino] (2R)-2-phenylpropanoate has a molecular weight of 513.69 g/mol, XLogP of 5.46, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [[(2S)-1-[bis(thiophen-2-ylmethyl)amino]-1-oxohexan-2-yl]carbamoylamino] (2R)-2-phenylpropanoate is sourced from PubChem (CID 175290759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).