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

C32H48N6O8S2 — CID 46226184

IUPAC(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2R)-2-[[2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]acetyl]amino]-3-sulfanylpropanoyl]amino]propanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoic acid
SMILESCC[C@H](C)[C@H](NC(=O)[C@H](C)NC(=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/C32H48N6O8S2/c1-8-19(4)28(31(42)36-23(32(43)44)15-18(2)3)37-29(40)20(5)34-30(41)24(17-47)35-27(39)16-33-48(45,46)26-14-10-11-21-22(26)12-9-13-25(21)38(6)7/h9-14,18-20,23-24,28,33,47H,8,15-17H2,1-7H3,(H,34,41)(H,35,39)(H,36,42)(H,37,40)(H,43,44)/t19-,20-,23-,24-,28-/m0/s1
InChIKeyRKLNRWKIIWRYQY-WIDFDPIRSA-N
MW708.90 g/mol
LogP1.25
Rot. Bonds18

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

(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2R)-2-[[2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]acetyl]amino]-3-sulfanylpropanoyl]amino]propanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoic acid (PubChem CID 46226184) has the molecular formula C32H48N6O8S2 and a molecular weight of 708.90 g/mol. Its IUPAC name is (2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2R)-2-[[2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]acetyl]amino]-3-sulfanylpropanoyl]amino]propanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2R)-2-[[2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]acetyl]amino]-3-sulfanylpropanoyl]amino]propanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoic acid
PubChem CID46226184
Molecular FormulaC32H48N6O8S2
Molecular Weight708.90 g/mol
Exact Mass708.30
IUPAC Name(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2R)-2-[[2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]acetyl]amino]-3-sulfanylpropanoyl]amino]propanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoic acid
SMILESCC[C@H](C)[C@H](NC(=O)[C@H](C)NC(=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/C32H48N6O8S2/c1-8-19(4)28(31(42)36-23(32(43)44)15-18(2)3)37-29(40)20(5)34-30(41)24(17-47)35-27(39)16-33-48(45,46)26-14-10-11-21-22(26)12-9-13-25(21)38(6)7/h9-14,18-20,23-24,28,33,47H,8,15-17H2,1-7H3,(H,34,41)(H,35,39)(H,36,42)(H,37,40)(H,43,44)/t19-,20-,23-,24-,28-/m0/s1
InChIKeyRKLNRWKIIWRYQY-WIDFDPIRSA-N
XLogP1.25
TPSA203.11 Ų
H-Bond Donors7
H-Bond Acceptors9
Rotatable Bonds18
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500708.90
LogP ≤ 51.25
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)-2-[[(2R)-2-[[2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]acetyl]amino]-3-sulfanylpropanoyl]amino]propanoyl]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)-2-[[(2R)-2-[[2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]acetyl]amino]-3-sulfanylpropanoyl]amino]propanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoic acid?
The IUPAC name of (2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2R)-2-[[2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]acetyl]amino]-3-sulfanylpropanoyl]amino]propanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoic acid (CID 46226184) is (2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2R)-2-[[2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]acetyl]amino]-3-sulfanylpropanoyl]amino]propanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoic acid.
What is the SMILES notation for (2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2R)-2-[[2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]acetyl]amino]-3-sulfanylpropanoyl]amino]propanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoic acid?
The canonical SMILES for (2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2R)-2-[[2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]acetyl]amino]-3-sulfanylpropanoyl]amino]propanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoic acid is CC[C@H](C)[C@H](NC(=O)[C@H](C)NC(=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)-2-[[(2R)-2-[[2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]acetyl]amino]-3-sulfanylpropanoyl]amino]propanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoic acid?
The InChIKey is RKLNRWKIIWRYQY-WIDFDPIRSA-N. The full InChI is InChI=1S/C32H48N6O8S2/c1-8-19(4)28(31(42)36-23(32(43)44)15-18(2)3)37-29(40)20(5)34-30(41)24(17-47)35-27(39)16-33-48(45,46)26-14-10-11-21-22(26)12-9-13-25(21)38(6)7/h9-14,18-20,23-24,28,33,47H,8,15-17H2,1-7H3,(H,34,41)(H,35,39)(H,36,42)(H,37,40)(H,43,44)/t19-,20-,23-,24-,28-/m0/s1.
What are the key properties of (2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2R)-2-[[2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]acetyl]amino]-3-sulfanylpropanoyl]amino]propanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoic acid?
(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2R)-2-[[2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]acetyl]amino]-3-sulfanylpropanoyl]amino]propanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoic acid has a molecular weight of 708.90 g/mol, XLogP of 1.25, 18 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)-2-[[(2R)-2-[[2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]acetyl]amino]-3-sulfanylpropanoyl]amino]propanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 46226184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).