(3S)-3-[[(5R)-2-(4-aminobutyl)-5-(3-carboxypropanoylamino)-4-oxo-6-sulfanylhexanoyl]amino]-6-naphthalen-1-yl-4-oxohexanoic acid

C30H39N3O8S — CID 165086369

IUPAC(3S)-3-[[(5R)-2-(4-aminobutyl)-5-(3-carboxypropanoylamino)-4-oxo-6-sulfanylhexanoyl]amino]-6-naphthalen-1-yl-4-oxohexanoic acid
SMILESNCCCCC(CC(=O)[C@H](CS)NC(=O)CCC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)CCc1cccc2ccccc12
InChIInChI=1S/C30H39N3O8S/c31-15-4-3-7-21(16-26(35)24(18-42)32-27(36)13-14-28(37)38)30(41)33-23(17-29(39)40)25(34)12-11-20-9-5-8-19-6-1-2-10-22(19)20/h1-2,5-6,8-10,21,23-24,42H,3-4,7,11-18,31H2,(H,32,36)(H,33,41)(H,37,38)(H,39,40)/t21?,23-,24-/m0/s1
InChIKeyXSICTUKHGAQZPX-BCXZNTRWSA-N
MW601.72 g/mol
LogP2.28
Rot. Bonds20

About (3S)-3-[[(5R)-2-(4-aminobutyl)-5-(3-carboxypropanoylamino)-4-oxo-6-sulfanylhexanoyl]amino]-6-naphthalen-1-yl-4-oxohexanoic acid

(3S)-3-[[(5R)-2-(4-aminobutyl)-5-(3-carboxypropanoylamino)-4-oxo-6-sulfanylhexanoyl]amino]-6-naphthalen-1-yl-4-oxohexanoic acid (PubChem CID 165086369) has the molecular formula C30H39N3O8S and a molecular weight of 601.72 g/mol. Its IUPAC name is (3S)-3-[[(5R)-2-(4-aminobutyl)-5-(3-carboxypropanoylamino)-4-oxo-6-sulfanylhexanoyl]amino]-6-naphthalen-1-yl-4-oxohexanoic acid.

Molecular Properties

Compound Name(3S)-3-[[(5R)-2-(4-aminobutyl)-5-(3-carboxypropanoylamino)-4-oxo-6-sulfanylhexanoyl]amino]-6-naphthalen-1-yl-4-oxohexanoic acid
PubChem CID165086369
Molecular FormulaC30H39N3O8S
Molecular Weight601.72 g/mol
Exact Mass601.25
IUPAC Name(3S)-3-[[(5R)-2-(4-aminobutyl)-5-(3-carboxypropanoylamino)-4-oxo-6-sulfanylhexanoyl]amino]-6-naphthalen-1-yl-4-oxohexanoic acid
SMILESNCCCCC(CC(=O)[C@H](CS)NC(=O)CCC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)CCc1cccc2ccccc12
InChIInChI=1S/C30H39N3O8S/c31-15-4-3-7-21(16-26(35)24(18-42)32-27(36)13-14-28(37)38)30(41)33-23(17-29(39)40)25(34)12-11-20-9-5-8-19-6-1-2-10-22(19)20/h1-2,5-6,8-10,21,23-24,42H,3-4,7,11-18,31H2,(H,32,36)(H,33,41)(H,37,38)(H,39,40)/t21?,23-,24-/m0/s1
InChIKeyXSICTUKHGAQZPX-BCXZNTRWSA-N
XLogP2.28
TPSA192.96 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds20
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.72
LogP ≤ 52.28
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze (3S)-3-[[(5R)-2-(4-aminobutyl)-5-(3-carboxypropanoylamino)-4-oxo-6-sulfanylhexanoyl]amino]-6-naphthalen-1-yl-4-oxohexanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[(5R)-2-(4-aminobutyl)-5-(3-carboxypropanoylamino)-4-oxo-6-sulfanylhexanoyl]amino]-6-naphthalen-1-yl-4-oxohexanoic acid?
The IUPAC name of (3S)-3-[[(5R)-2-(4-aminobutyl)-5-(3-carboxypropanoylamino)-4-oxo-6-sulfanylhexanoyl]amino]-6-naphthalen-1-yl-4-oxohexanoic acid (CID 165086369) is (3S)-3-[[(5R)-2-(4-aminobutyl)-5-(3-carboxypropanoylamino)-4-oxo-6-sulfanylhexanoyl]amino]-6-naphthalen-1-yl-4-oxohexanoic acid.
What is the SMILES notation for (3S)-3-[[(5R)-2-(4-aminobutyl)-5-(3-carboxypropanoylamino)-4-oxo-6-sulfanylhexanoyl]amino]-6-naphthalen-1-yl-4-oxohexanoic acid?
The canonical SMILES for (3S)-3-[[(5R)-2-(4-aminobutyl)-5-(3-carboxypropanoylamino)-4-oxo-6-sulfanylhexanoyl]amino]-6-naphthalen-1-yl-4-oxohexanoic acid is NCCCCC(CC(=O)[C@H](CS)NC(=O)CCC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)CCc1cccc2ccccc12.
What is the InChIKey of (3S)-3-[[(5R)-2-(4-aminobutyl)-5-(3-carboxypropanoylamino)-4-oxo-6-sulfanylhexanoyl]amino]-6-naphthalen-1-yl-4-oxohexanoic acid?
The InChIKey is XSICTUKHGAQZPX-BCXZNTRWSA-N. The full InChI is InChI=1S/C30H39N3O8S/c31-15-4-3-7-21(16-26(35)24(18-42)32-27(36)13-14-28(37)38)30(41)33-23(17-29(39)40)25(34)12-11-20-9-5-8-19-6-1-2-10-22(19)20/h1-2,5-6,8-10,21,23-24,42H,3-4,7,11-18,31H2,(H,32,36)(H,33,41)(H,37,38)(H,39,40)/t21?,23-,24-/m0/s1.
What are the key properties of (3S)-3-[[(5R)-2-(4-aminobutyl)-5-(3-carboxypropanoylamino)-4-oxo-6-sulfanylhexanoyl]amino]-6-naphthalen-1-yl-4-oxohexanoic acid?
(3S)-3-[[(5R)-2-(4-aminobutyl)-5-(3-carboxypropanoylamino)-4-oxo-6-sulfanylhexanoyl]amino]-6-naphthalen-1-yl-4-oxohexanoic acid has a molecular weight of 601.72 g/mol, XLogP of 2.28, 20 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[(5R)-2-(4-aminobutyl)-5-(3-carboxypropanoylamino)-4-oxo-6-sulfanylhexanoyl]amino]-6-naphthalen-1-yl-4-oxohexanoic acid is sourced from PubChem (CID 165086369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).