2-[[1-(benzenesulfonyl)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]amino]-3-(benzylcarbamoylamino)propanoic acid

C27H28N4O6S — CID 68517561

IUPAC2-[[1-(benzenesulfonyl)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]amino]-3-(benzylcarbamoylamino)propanoic acid
SMILESO=C(NCc1ccccc1)NCC(NC(=O)C1Cc2ccccc2C(S(=O)(=O)c2ccccc2)N1)C(=O)O
InChIInChI=1S/C27H28N4O6S/c32-24(30-23(26(33)34)17-29-27(35)28-16-18-9-3-1-4-10-18)22-15-19-11-7-8-14-21(19)25(31-22)38(36,37)20-12-5-2-6-13-20/h1-14,22-23,25,31H,15-17H2,(H,30,32)(H,33,34)(H2,28,29,35)
InChIKeyVKLGJBQXZFWBKX-UHFFFAOYSA-N
MW536.61 g/mol
LogP1.74
Rot. Bonds9

About 2-[[1-(benzenesulfonyl)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]amino]-3-(benzylcarbamoylamino)propanoic acid

2-[[1-(benzenesulfonyl)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]amino]-3-(benzylcarbamoylamino)propanoic acid (PubChem CID 68517561) has the molecular formula C27H28N4O6S and a molecular weight of 536.61 g/mol. Its IUPAC name is 2-[[1-(benzenesulfonyl)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]amino]-3-(benzylcarbamoylamino)propanoic acid.

Molecular Properties

Compound Name2-[[1-(benzenesulfonyl)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]amino]-3-(benzylcarbamoylamino)propanoic acid
PubChem CID68517561
Molecular FormulaC27H28N4O6S
Molecular Weight536.61 g/mol
Exact Mass536.17
IUPAC Name2-[[1-(benzenesulfonyl)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]amino]-3-(benzylcarbamoylamino)propanoic acid
SMILESO=C(NCc1ccccc1)NCC(NC(=O)C1Cc2ccccc2C(S(=O)(=O)c2ccccc2)N1)C(=O)O
InChIInChI=1S/C27H28N4O6S/c32-24(30-23(26(33)34)17-29-27(35)28-16-18-9-3-1-4-10-18)22-15-19-11-7-8-14-21(19)25(31-22)38(36,37)20-12-5-2-6-13-20/h1-14,22-23,25,31H,15-17H2,(H,30,32)(H,33,34)(H2,28,29,35)
InChIKeyVKLGJBQXZFWBKX-UHFFFAOYSA-N
XLogP1.74
TPSA153.70 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.61
LogP ≤ 51.74
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Analyze 2-[[1-(benzenesulfonyl)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]amino]-3-(benzylcarbamoylamino)propanoic acid with MolForge

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Related Compounds

3-(benzylcarbamoylamino)-2-[[1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]propanoic acid
CID 11989897
2-[[2-(benzenesulfonyl)-5,5-dimethyl-1,3-thiazolidine-4-carbonyl]amino]-3-[(2-methylphenyl)methylcarbamoylamino]propanoic acid
CID 87250185
3-(benzylcarbamoylamino)-2-[[1-[3,5-bis(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carbonyl]amino]propanoic acid
CID 11990269
2-[[3-(benzenesulfonyl)-5,5-dimethyl-1,3-thiazolidine-4-carbonyl]amino]-3-[(3-methylphenyl)methylcarbamoylamino]propanoic acid
CID 67051350
2-(benzylcarbamoylamino)-3-hydroxypropanoic acid
CID 61183567
(2R)-2-(benzylcarbamoylamino)-3-hydroxypropanoic acid
CID 80749676
2-[[3-(benzenesulfonyl)-5,5-dimethyl-1,3-thiazolidine-4-carbonyl]amino]-3-(benzylcarbamothioylamino)propanoic acid
CID 87250173
5-(benzylcarbamoylamino)-4-methylpentanoic acid
CID 82689403
1-benzyl-3-(2-hydroxypropyl)urea
CID 103604143
tert-butyl (1S,3S)-3-[[(E)-1-(benzenesulfonyl)-5-phenylpent-1-en-3-yl]carbamoyl]-1,2,3,4-tetrahydroisoquinoline-1-carboxylate
CID 70064421
(2S)-2-(2,3-dihydro-1H-indole-2-carbonylamino)pentanedioic acid
CID 80563771
(benzylcarbamoylamino)methanesulfonic acid
CID 14889772

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(benzenesulfonyl)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]amino]-3-(benzylcarbamoylamino)propanoic acid?
The IUPAC name of 2-[[1-(benzenesulfonyl)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]amino]-3-(benzylcarbamoylamino)propanoic acid (CID 68517561) is 2-[[1-(benzenesulfonyl)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]amino]-3-(benzylcarbamoylamino)propanoic acid.
What is the SMILES notation for 2-[[1-(benzenesulfonyl)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]amino]-3-(benzylcarbamoylamino)propanoic acid?
The canonical SMILES for 2-[[1-(benzenesulfonyl)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]amino]-3-(benzylcarbamoylamino)propanoic acid is O=C(NCc1ccccc1)NCC(NC(=O)C1Cc2ccccc2C(S(=O)(=O)c2ccccc2)N1)C(=O)O.
What is the InChIKey of 2-[[1-(benzenesulfonyl)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]amino]-3-(benzylcarbamoylamino)propanoic acid?
The InChIKey is VKLGJBQXZFWBKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N4O6S/c32-24(30-23(26(33)34)17-29-27(35)28-16-18-9-3-1-4-10-18)22-15-19-11-7-8-14-21(19)25(31-22)38(36,37)20-12-5-2-6-13-20/h1-14,22-23,25,31H,15-17H2,(H,30,32)(H,33,34)(H2,28,29,35).
What are the key properties of 2-[[1-(benzenesulfonyl)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]amino]-3-(benzylcarbamoylamino)propanoic acid?
2-[[1-(benzenesulfonyl)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]amino]-3-(benzylcarbamoylamino)propanoic acid has a molecular weight of 536.61 g/mol, XLogP of 1.74, 9 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(benzenesulfonyl)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]amino]-3-(benzylcarbamoylamino)propanoic acid is sourced from PubChem (CID 68517561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).