3-[[(2S)-1-[bis(thiophen-2-ylmethyl)amino]-1-oxohexan-2-yl]carbamoylamino]butanoic acid

C21H29N3O4S2 — CID 118620773

IUPAC3-[[(2S)-1-[bis(thiophen-2-ylmethyl)amino]-1-oxohexan-2-yl]carbamoylamino]butanoic acid
SMILESCCCC[C@H](NC(=O)NC(C)CC(=O)O)C(=O)N(Cc1cccs1)Cc1cccs1
InChIInChI=1S/C21H29N3O4S2/c1-3-4-9-18(23-21(28)22-15(2)12-19(25)26)20(27)24(13-16-7-5-10-29-16)14-17-8-6-11-30-17/h5-8,10-11,15,18H,3-4,9,12-14H2,1-2H3,(H,25,26)(H2,22,23,28)/t15?,18-/m0/s1
InChIKeyKMXBGGFRORUMLL-PKHIMPSTSA-N
MW451.61 g/mol
LogP4.06
Rot. Bonds12

About 3-[[(2S)-1-[bis(thiophen-2-ylmethyl)amino]-1-oxohexan-2-yl]carbamoylamino]butanoic acid

3-[[(2S)-1-[bis(thiophen-2-ylmethyl)amino]-1-oxohexan-2-yl]carbamoylamino]butanoic acid (PubChem CID 118620773) has the molecular formula C21H29N3O4S2 and a molecular weight of 451.61 g/mol. Its IUPAC name is 3-[[(2S)-1-[bis(thiophen-2-ylmethyl)amino]-1-oxohexan-2-yl]carbamoylamino]butanoic acid.

Molecular Properties

Compound Name3-[[(2S)-1-[bis(thiophen-2-ylmethyl)amino]-1-oxohexan-2-yl]carbamoylamino]butanoic acid
PubChem CID118620773
Molecular FormulaC21H29N3O4S2
Molecular Weight451.61 g/mol
Exact Mass451.16
IUPAC Name3-[[(2S)-1-[bis(thiophen-2-ylmethyl)amino]-1-oxohexan-2-yl]carbamoylamino]butanoic acid
SMILESCCCC[C@H](NC(=O)NC(C)CC(=O)O)C(=O)N(Cc1cccs1)Cc1cccs1
InChIInChI=1S/C21H29N3O4S2/c1-3-4-9-18(23-21(28)22-15(2)12-19(25)26)20(27)24(13-16-7-5-10-29-16)14-17-8-6-11-30-17/h5-8,10-11,15,18H,3-4,9,12-14H2,1-2H3,(H,25,26)(H2,22,23,28)/t15?,18-/m0/s1
InChIKeyKMXBGGFRORUMLL-PKHIMPSTSA-N
XLogP4.06
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.61
LogP ≤ 54.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 3-[[(2S)-1-[bis(thiophen-2-ylmethyl)amino]-1-oxohexan-2-yl]carbamoylamino]butanoic acid with MolForge

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Related Compounds

2-(methylcarbamoylamino)-N,N-bis(thiophen-2-ylmethyl)hexanamide
CID 76534196
(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
[[(2S)-1-[bis(thiophen-2-ylmethyl)amino]-1-oxohexan-2-yl]carbamoylamino] (2R)-2-phenylpropanoate
CID 175290759
tert-butyl N-[(2R)-1-[bis(thiophen-2-ylmethyl)amino]-1-oxohexan-2-yl]carbamate
CID 140616777
bis(thiophen-2-ylmethyl)carbamoylsulfanyl-[(2S)-hexan-2-yl]carbamic acid
CID 87946200
[(5S)-6-[butyl(thiophen-2-ylmethyl)amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexyl]carbamic acid
CID 118113494
2-(1-thiophen-2-ylpropan-2-ylcarbamoylamino)butanoic acid
CID 55171571
[(5S)-6-[bis(thiophen-2-ylmethyl)amino]-5-(ethoxycarbonylamino)-6-oxohexyl] N-benzylcarbamate
CID 123495586
3-(6-thiophen-2-ylhexanoylamino)butanoic acid
CID 119221489
3-[propan-2-yl(thiophen-2-ylmethyl)amino]butanoic acid
CID 61451665
(2S)-2-amino-N,N-bis(thiophen-2-ylmethyl)butanamide;hydrochloride
CID 119271767
(2S)-2-amino-N,N-bis(thiophen-2-ylmethyl)propanamide;hydrochloride
CID 119271759

Frequently Asked Questions

What is the IUPAC name of 3-[[(2S)-1-[bis(thiophen-2-ylmethyl)amino]-1-oxohexan-2-yl]carbamoylamino]butanoic acid?
The IUPAC name of 3-[[(2S)-1-[bis(thiophen-2-ylmethyl)amino]-1-oxohexan-2-yl]carbamoylamino]butanoic acid (CID 118620773) is 3-[[(2S)-1-[bis(thiophen-2-ylmethyl)amino]-1-oxohexan-2-yl]carbamoylamino]butanoic acid.
What is the SMILES notation for 3-[[(2S)-1-[bis(thiophen-2-ylmethyl)amino]-1-oxohexan-2-yl]carbamoylamino]butanoic acid?
The canonical SMILES for 3-[[(2S)-1-[bis(thiophen-2-ylmethyl)amino]-1-oxohexan-2-yl]carbamoylamino]butanoic acid is CCCC[C@H](NC(=O)NC(C)CC(=O)O)C(=O)N(Cc1cccs1)Cc1cccs1.
What is the InChIKey of 3-[[(2S)-1-[bis(thiophen-2-ylmethyl)amino]-1-oxohexan-2-yl]carbamoylamino]butanoic acid?
The InChIKey is KMXBGGFRORUMLL-PKHIMPSTSA-N. The full InChI is InChI=1S/C21H29N3O4S2/c1-3-4-9-18(23-21(28)22-15(2)12-19(25)26)20(27)24(13-16-7-5-10-29-16)14-17-8-6-11-30-17/h5-8,10-11,15,18H,3-4,9,12-14H2,1-2H3,(H,25,26)(H2,22,23,28)/t15?,18-/m0/s1.
What are the key properties of 3-[[(2S)-1-[bis(thiophen-2-ylmethyl)amino]-1-oxohexan-2-yl]carbamoylamino]butanoic acid?
3-[[(2S)-1-[bis(thiophen-2-ylmethyl)amino]-1-oxohexan-2-yl]carbamoylamino]butanoic acid has a molecular weight of 451.61 g/mol, XLogP of 4.06, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2S)-1-[bis(thiophen-2-ylmethyl)amino]-1-oxohexan-2-yl]carbamoylamino]butanoic acid is sourced from PubChem (CID 118620773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).