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

C22H30N4O6S2 — CID 142647780

IUPAC(3S)-3-[[(2S)-1-[bis(thiophen-2-ylmethyl)amino]-1-oxohexan-2-yl]carbamoylamino]-3-(1,3,2-dioxazolidin-2-yl)propanoic acid
SMILESCCCC[C@H](NC(=O)N[C@H](CC(=O)O)N1OCCO1)C(=O)N(Cc1cccs1)Cc1cccs1
InChIInChI=1S/C22H30N4O6S2/c1-2-3-8-18(23-22(30)24-19(13-20(27)28)26-31-9-10-32-26)21(29)25(14-16-6-4-11-33-16)15-17-7-5-12-34-17/h4-7,11-12,18-19H,2-3,8-10,13-15H2,1H3,(H,27,28)(H2,23,24,30)/t18-,19-/m0/s1
InChIKeyTXLRDACQHWCVGA-OALUTQOASA-N
MW510.64 g/mol
LogP3.18
Rot. Bonds13

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

(3S)-3-[[(2S)-1-[bis(thiophen-2-ylmethyl)amino]-1-oxohexan-2-yl]carbamoylamino]-3-(1,3,2-dioxazolidin-2-yl)propanoic acid (PubChem CID 142647780) has the molecular formula C22H30N4O6S2 and a molecular weight of 510.64 g/mol. Its IUPAC name is (3S)-3-[[(2S)-1-[bis(thiophen-2-ylmethyl)amino]-1-oxohexan-2-yl]carbamoylamino]-3-(1,3,2-dioxazolidin-2-yl)propanoic acid.

Molecular Properties

Compound Name(3S)-3-[[(2S)-1-[bis(thiophen-2-ylmethyl)amino]-1-oxohexan-2-yl]carbamoylamino]-3-(1,3,2-dioxazolidin-2-yl)propanoic acid
PubChem CID142647780
Molecular FormulaC22H30N4O6S2
Molecular Weight510.64 g/mol
Exact Mass510.16
IUPAC Name(3S)-3-[[(2S)-1-[bis(thiophen-2-ylmethyl)amino]-1-oxohexan-2-yl]carbamoylamino]-3-(1,3,2-dioxazolidin-2-yl)propanoic acid
SMILESCCCC[C@H](NC(=O)N[C@H](CC(=O)O)N1OCCO1)C(=O)N(Cc1cccs1)Cc1cccs1
InChIInChI=1S/C22H30N4O6S2/c1-2-3-8-18(23-22(30)24-19(13-20(27)28)26-31-9-10-32-26)21(29)25(14-16-6-4-11-33-16)15-17-7-5-12-34-17/h4-7,11-12,18-19H,2-3,8-10,13-15H2,1H3,(H,27,28)(H2,23,24,30)/t18-,19-/m0/s1
InChIKeyTXLRDACQHWCVGA-OALUTQOASA-N
XLogP3.18
TPSA120.44 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.64
LogP ≤ 53.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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

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Related Compounds

3-[[(2S)-1-[bis(thiophen-2-ylmethyl)amino]-1-oxohexan-2-yl]carbamoylamino]butanoic acid
CID 118620773
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
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
methyl (2R)-2-[[amino-[bis(thiophen-2-ylmethyl)amino]methylidene]amino]hexanoate
CID 163791117
(2S)-2-[[ethyl(thiophen-2-ylmethyl)carbamoyl]amino]pentanedioic acid
CID 61437777
[(5S)-6-[butyl(thiophen-2-ylmethyl)amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexyl]carbamic acid
CID 118113494
[(5S)-6-[bis(thiophen-2-ylmethyl)amino]-5-(ethoxycarbonylamino)-6-oxohexyl] N-benzylcarbamate
CID 123495586
2-[[ethyl(thiophen-2-ylmethyl)carbamoyl]amino]-5-methoxypentanoic acid
CID 81084411
benzyl-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-6-[pyridin-4-ylmethyl(thiophen-2-ylmethyl)amino]hexyl]carbamic acid
CID 175290779
(2S)-2-amino-N,N-bis(thiophen-2-ylmethyl)butanamide;hydrochloride
CID 119271767

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[(2S)-1-[bis(thiophen-2-ylmethyl)amino]-1-oxohexan-2-yl]carbamoylamino]-3-(1,3,2-dioxazolidin-2-yl)propanoic acid?
The IUPAC name of (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) is (3S)-3-[[(2S)-1-[bis(thiophen-2-ylmethyl)amino]-1-oxohexan-2-yl]carbamoylamino]-3-(1,3,2-dioxazolidin-2-yl)propanoic acid.
What is the SMILES notation for (3S)-3-[[(2S)-1-[bis(thiophen-2-ylmethyl)amino]-1-oxohexan-2-yl]carbamoylamino]-3-(1,3,2-dioxazolidin-2-yl)propanoic acid?
The canonical SMILES for (3S)-3-[[(2S)-1-[bis(thiophen-2-ylmethyl)amino]-1-oxohexan-2-yl]carbamoylamino]-3-(1,3,2-dioxazolidin-2-yl)propanoic acid is CCCC[C@H](NC(=O)N[C@H](CC(=O)O)N1OCCO1)C(=O)N(Cc1cccs1)Cc1cccs1.
What is the InChIKey of (3S)-3-[[(2S)-1-[bis(thiophen-2-ylmethyl)amino]-1-oxohexan-2-yl]carbamoylamino]-3-(1,3,2-dioxazolidin-2-yl)propanoic acid?
The InChIKey is TXLRDACQHWCVGA-OALUTQOASA-N. The full InChI is InChI=1S/C22H30N4O6S2/c1-2-3-8-18(23-22(30)24-19(13-20(27)28)26-31-9-10-32-26)21(29)25(14-16-6-4-11-33-16)15-17-7-5-12-34-17/h4-7,11-12,18-19H,2-3,8-10,13-15H2,1H3,(H,27,28)(H2,23,24,30)/t18-,19-/m0/s1.
What are the key properties of (3S)-3-[[(2S)-1-[bis(thiophen-2-ylmethyl)amino]-1-oxohexan-2-yl]carbamoylamino]-3-(1,3,2-dioxazolidin-2-yl)propanoic acid?
(3S)-3-[[(2S)-1-[bis(thiophen-2-ylmethyl)amino]-1-oxohexan-2-yl]carbamoylamino]-3-(1,3,2-dioxazolidin-2-yl)propanoic acid has a molecular weight of 510.64 g/mol, XLogP of 3.18, 13 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[(2S)-1-[bis(thiophen-2-ylmethyl)amino]-1-oxohexan-2-yl]carbamoylamino]-3-(1,3,2-dioxazolidin-2-yl)propanoic acid is sourced from PubChem (CID 142647780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).