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

C34H50N6O8S2 — CID 46226201

IUPAC(2S)-2-[[(2S,3S)-2-[[(2S)-1-[(2R)-2-[[2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]acetyl]amino]-3-sulfanylpropanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoic acid
SMILESCC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CS)NC(=O)CNS(=O)(=O)c1cccc2c(N(C)C)cccc12)C(=O)N[C@@H](CC(C)C)C(=O)O
InChIInChI=1S/C34H50N6O8S2/c1-7-21(4)30(32(43)37-24(34(45)46)17-20(2)3)38-31(42)27-14-10-16-40(27)33(44)25(19-49)36-29(41)18-35-50(47,48)28-15-9-11-22-23(28)12-8-13-26(22)39(5)6/h8-9,11-13,15,20-21,24-25,27,30,35,49H,7,10,14,16-19H2,1-6H3,(H,36,41)(H,37,43)(H,38,42)(H,45,46)/t21-,24-,25-,27-,30-/m0/s1
InChIKeyHXKBZDNLFPPOQK-DUJBERQUSA-N
MW734.94 g/mol
LogP1.74
Rot. Bonds17

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

(2S)-2-[[(2S,3S)-2-[[(2S)-1-[(2R)-2-[[2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]acetyl]amino]-3-sulfanylpropanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoic acid (PubChem CID 46226201) has the molecular formula C34H50N6O8S2 and a molecular weight of 734.94 g/mol. Its IUPAC name is (2S)-2-[[(2S,3S)-2-[[(2S)-1-[(2R)-2-[[2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]acetyl]amino]-3-sulfanylpropanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S,3S)-2-[[(2S)-1-[(2R)-2-[[2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]acetyl]amino]-3-sulfanylpropanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoic acid
PubChem CID46226201
Molecular FormulaC34H50N6O8S2
Molecular Weight734.94 g/mol
Exact Mass734.31
IUPAC Name(2S)-2-[[(2S,3S)-2-[[(2S)-1-[(2R)-2-[[2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]acetyl]amino]-3-sulfanylpropanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoic acid
SMILESCC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CS)NC(=O)CNS(=O)(=O)c1cccc2c(N(C)C)cccc12)C(=O)N[C@@H](CC(C)C)C(=O)O
InChIInChI=1S/C34H50N6O8S2/c1-7-21(4)30(32(43)37-24(34(45)46)17-20(2)3)38-31(42)27-14-10-16-40(27)33(44)25(19-49)36-29(41)18-35-50(47,48)28-15-9-11-22-23(28)12-8-13-26(22)39(5)6/h8-9,11-13,15,20-21,24-25,27,30,35,49H,7,10,14,16-19H2,1-6H3,(H,36,41)(H,37,43)(H,38,42)(H,45,46)/t21-,24-,25-,27-,30-/m0/s1
InChIKeyHXKBZDNLFPPOQK-DUJBERQUSA-N
XLogP1.74
TPSA194.32 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds17
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500734.94
LogP ≤ 51.74
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (2S)-2-[[(2S,3S)-2-[[(2S)-1-[(2R)-2-[[2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]acetyl]amino]-3-sulfanylpropanoyl]pyrrolidine-2-carbonyl]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)-1-[(2R)-2-[[2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]acetyl]amino]-3-sulfanylpropanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoic acid?
The IUPAC name of (2S)-2-[[(2S,3S)-2-[[(2S)-1-[(2R)-2-[[2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]acetyl]amino]-3-sulfanylpropanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoic acid (CID 46226201) is (2S)-2-[[(2S,3S)-2-[[(2S)-1-[(2R)-2-[[2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]acetyl]amino]-3-sulfanylpropanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoic acid.
What is the SMILES notation for (2S)-2-[[(2S,3S)-2-[[(2S)-1-[(2R)-2-[[2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]acetyl]amino]-3-sulfanylpropanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoic acid?
The canonical SMILES for (2S)-2-[[(2S,3S)-2-[[(2S)-1-[(2R)-2-[[2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]acetyl]amino]-3-sulfanylpropanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoic acid is CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CS)NC(=O)CNS(=O)(=O)c1cccc2c(N(C)C)cccc12)C(=O)N[C@@H](CC(C)C)C(=O)O.
What is the InChIKey of (2S)-2-[[(2S,3S)-2-[[(2S)-1-[(2R)-2-[[2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]acetyl]amino]-3-sulfanylpropanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoic acid?
The InChIKey is HXKBZDNLFPPOQK-DUJBERQUSA-N. The full InChI is InChI=1S/C34H50N6O8S2/c1-7-21(4)30(32(43)37-24(34(45)46)17-20(2)3)38-31(42)27-14-10-16-40(27)33(44)25(19-49)36-29(41)18-35-50(47,48)28-15-9-11-22-23(28)12-8-13-26(22)39(5)6/h8-9,11-13,15,20-21,24-25,27,30,35,49H,7,10,14,16-19H2,1-6H3,(H,36,41)(H,37,43)(H,38,42)(H,45,46)/t21-,24-,25-,27-,30-/m0/s1.
What are the key properties of (2S)-2-[[(2S,3S)-2-[[(2S)-1-[(2R)-2-[[2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]acetyl]amino]-3-sulfanylpropanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoic acid?
(2S)-2-[[(2S,3S)-2-[[(2S)-1-[(2R)-2-[[2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]acetyl]amino]-3-sulfanylpropanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoic acid has a molecular weight of 734.94 g/mol, XLogP of 1.74, 17 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S,3S)-2-[[(2S)-1-[(2R)-2-[[2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]acetyl]amino]-3-sulfanylpropanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 46226201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).