(2S)-2-[[(2S,3S)-2-[[(2S,3S)-2-[[(2R)-2-[[2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]acetyl]amino]-3-sulfanylpropanoyl]amino]-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoic acid

C35H54N6O8S2 — CID 46226183

IUPAC(2S)-2-[[(2S,3S)-2-[[(2S,3S)-2-[[(2R)-2-[[2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]acetyl]amino]-3-sulfanylpropanoyl]amino]-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoic acid
SMILESCC[C@H](C)[C@H](NC(=O)[C@H](CS)NC(=O)CNS(=O)(=O)c1cccc2c(N(C)C)cccc12)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)O)[C@@H](C)CC
InChIInChI=1S/C35H54N6O8S2/c1-9-21(5)30(33(44)38-25(35(46)47)17-20(3)4)40-34(45)31(22(6)10-2)39-32(43)26(19-50)37-29(42)18-36-51(48,49)28-16-12-13-23-24(28)14-11-15-27(23)41(7)8/h11-16,20-22,25-26,30-31,36,50H,9-10,17-19H2,1-8H3,(H,37,42)(H,38,44)(H,39,43)(H,40,45)(H,46,47)/t21-,22-,25-,26-,30-,31-/m0/s1
InChIKeySWOUNDYQOLAVJD-LIPOWBQWSA-N
MW750.98 g/mol
LogP2.28
Rot. Bonds20

About (2S)-2-[[(2S,3S)-2-[[(2S,3S)-2-[[(2R)-2-[[2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]acetyl]amino]-3-sulfanylpropanoyl]amino]-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoic acid

(2S)-2-[[(2S,3S)-2-[[(2S,3S)-2-[[(2R)-2-[[2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]acetyl]amino]-3-sulfanylpropanoyl]amino]-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoic acid (PubChem CID 46226183) has the molecular formula C35H54N6O8S2 and a molecular weight of 750.98 g/mol. Its IUPAC name is (2S)-2-[[(2S,3S)-2-[[(2S,3S)-2-[[(2R)-2-[[2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]acetyl]amino]-3-sulfanylpropanoyl]amino]-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S,3S)-2-[[(2S,3S)-2-[[(2R)-2-[[2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]acetyl]amino]-3-sulfanylpropanoyl]amino]-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoic acid
PubChem CID46226183
Molecular FormulaC35H54N6O8S2
Molecular Weight750.98 g/mol
Exact Mass750.34
IUPAC Name(2S)-2-[[(2S,3S)-2-[[(2S,3S)-2-[[(2R)-2-[[2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]acetyl]amino]-3-sulfanylpropanoyl]amino]-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoic acid
SMILESCC[C@H](C)[C@H](NC(=O)[C@H](CS)NC(=O)CNS(=O)(=O)c1cccc2c(N(C)C)cccc12)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)O)[C@@H](C)CC
InChIInChI=1S/C35H54N6O8S2/c1-9-21(5)30(33(44)38-25(35(46)47)17-20(3)4)40-34(45)31(22(6)10-2)39-32(43)26(19-50)37-29(42)18-36-51(48,49)28-16-12-13-23-24(28)14-11-15-27(23)41(7)8/h11-16,20-22,25-26,30-31,36,50H,9-10,17-19H2,1-8H3,(H,37,42)(H,38,44)(H,39,43)(H,40,45)(H,46,47)/t21-,22-,25-,26-,30-,31-/m0/s1
InChIKeySWOUNDYQOLAVJD-LIPOWBQWSA-N
XLogP2.28
TPSA203.11 Ų
H-Bond Donors7
H-Bond Acceptors9
Rotatable Bonds20
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500750.98
LogP ≤ 52.28
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (2S)-2-[[(2S,3S)-2-[[(2S,3S)-2-[[(2R)-2-[[2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]acetyl]amino]-3-sulfanylpropanoyl]amino]-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S,3S)-2-[[(2S,3S)-2-[[(2R)-2-[[2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]acetyl]amino]-3-sulfanylpropanoyl]amino]-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoic acid?
The IUPAC name of (2S)-2-[[(2S,3S)-2-[[(2S,3S)-2-[[(2R)-2-[[2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]acetyl]amino]-3-sulfanylpropanoyl]amino]-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoic acid (CID 46226183) is (2S)-2-[[(2S,3S)-2-[[(2S,3S)-2-[[(2R)-2-[[2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]acetyl]amino]-3-sulfanylpropanoyl]amino]-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoic acid.
What is the SMILES notation for (2S)-2-[[(2S,3S)-2-[[(2S,3S)-2-[[(2R)-2-[[2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]acetyl]amino]-3-sulfanylpropanoyl]amino]-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoic acid?
The canonical SMILES for (2S)-2-[[(2S,3S)-2-[[(2S,3S)-2-[[(2R)-2-[[2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]acetyl]amino]-3-sulfanylpropanoyl]amino]-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoic acid is CC[C@H](C)[C@H](NC(=O)[C@H](CS)NC(=O)CNS(=O)(=O)c1cccc2c(N(C)C)cccc12)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)O)[C@@H](C)CC.
What is the InChIKey of (2S)-2-[[(2S,3S)-2-[[(2S,3S)-2-[[(2R)-2-[[2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]acetyl]amino]-3-sulfanylpropanoyl]amino]-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoic acid?
The InChIKey is SWOUNDYQOLAVJD-LIPOWBQWSA-N. The full InChI is InChI=1S/C35H54N6O8S2/c1-9-21(5)30(33(44)38-25(35(46)47)17-20(3)4)40-34(45)31(22(6)10-2)39-32(43)26(19-50)37-29(42)18-36-51(48,49)28-16-12-13-23-24(28)14-11-15-27(23)41(7)8/h11-16,20-22,25-26,30-31,36,50H,9-10,17-19H2,1-8H3,(H,37,42)(H,38,44)(H,39,43)(H,40,45)(H,46,47)/t21-,22-,25-,26-,30-,31-/m0/s1.
What are the key properties of (2S)-2-[[(2S,3S)-2-[[(2S,3S)-2-[[(2R)-2-[[2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]acetyl]amino]-3-sulfanylpropanoyl]amino]-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoic acid?
(2S)-2-[[(2S,3S)-2-[[(2S,3S)-2-[[(2R)-2-[[2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]acetyl]amino]-3-sulfanylpropanoyl]amino]-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoic acid has a molecular weight of 750.98 g/mol, XLogP of 2.28, 20 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S,3S)-2-[[(2S,3S)-2-[[(2R)-2-[[2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]acetyl]amino]-3-sulfanylpropanoyl]amino]-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 46226183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).