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

C31H45N7O10S2 — CID 46226222

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

(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2R)-2-[[2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]acetyl]amino]-3-sulfanylpropanoyl]amino]-3-hydroxypropanoyl]amino]-5-oxopentanoyl]amino]-4-methylpentanoic acid (PubChem CID 46226222) has the molecular formula C31H45N7O10S2 and a molecular weight of 739.87 g/mol. Its IUPAC name is (2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2R)-2-[[2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]acetyl]amino]-3-sulfanylpropanoyl]amino]-3-hydroxypropanoyl]amino]-5-oxopentanoyl]amino]-4-methylpentanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2R)-2-[[2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]acetyl]amino]-3-sulfanylpropanoyl]amino]-3-hydroxypropanoyl]amino]-5-oxopentanoyl]amino]-4-methylpentanoic acid
• PubChem CID: 46226222
• Molecular Formula: C31H45N7O10S2
• Molecular Weight: 739.87 g/mol
• Exact Mass: 739.27
• IUPAC Name: (2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2R)-2-[[2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]acetyl]amino]-3-sulfanylpropanoyl]amino]-3-hydroxypropanoyl]amino]-5-oxopentanoyl]amino]-4-methylpentanoic acid
• SMILES: CC(C)C[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](CS)NC(=O)CNS(=O)(=O)c1cccc2c(N(C)C)cccc12)C(=O)O
• InChI: InChI=1S/C31H45N7O10S2/c1-17(2)13-21(31(45)46)36-28(42)20(11-12-26(32)40)35-29(43)22(15-39)37-30(44)23(16-49)34-27(41)14-33-50(47,48)25-10-6-7-18-19(25)8-5-9-24(18)38(3)4/h5-10,17,20-23,33,39,49H,11-16H2,1-4H3,(H2,32,40)(H,34,41)(H,35,43)(H,36,42)(H,37,44)(H,45,46)/t20-,21-,22-,23-/m0/s1
• InChIKey: CPBUAQFEYWOFLK-MLCQCVOFSA-N
• XLogP: -1.56
• TPSA: 266.43 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 11
• Rotatable Bonds: 20
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	739.87
LogP ≤ 5	-1.56
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2R)-2-[[2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]acetyl]amino]-3-sulfanylpropanoyl]amino]-3-hydroxypropanoyl]amino]-5-oxopentanoyl]amino]-4-methylpentanoic acid?

The IUPAC name of (2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2R)-2-[[2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]acetyl]amino]-3-sulfanylpropanoyl]amino]-3-hydroxypropanoyl]amino]-5-oxopentanoyl]amino]-4-methylpentanoic acid (CID 46226222) is (2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2R)-2-[[2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]acetyl]amino]-3-sulfanylpropanoyl]amino]-3-hydroxypropanoyl]amino]-5-oxopentanoyl]amino]-4-methylpentanoic acid.

What is the SMILES notation for (2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2R)-2-[[2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]acetyl]amino]-3-sulfanylpropanoyl]amino]-3-hydroxypropanoyl]amino]-5-oxopentanoyl]amino]-4-methylpentanoic acid?

The canonical SMILES for (2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2R)-2-[[2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]acetyl]amino]-3-sulfanylpropanoyl]amino]-3-hydroxypropanoyl]amino]-5-oxopentanoyl]amino]-4-methylpentanoic acid is CC(C)C[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](CS)NC(=O)CNS(=O)(=O)c1cccc2c(N(C)C)cccc12)C(=O)O.

What is the InChIKey of (2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2R)-2-[[2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]acetyl]amino]-3-sulfanylpropanoyl]amino]-3-hydroxypropanoyl]amino]-5-oxopentanoyl]amino]-4-methylpentanoic acid?

The InChIKey is CPBUAQFEYWOFLK-MLCQCVOFSA-N. The full InChI is InChI=1S/C31H45N7O10S2/c1-17(2)13-21(31(45)46)36-28(42)20(11-12-26(32)40)35-29(43)22(15-39)37-30(44)23(16-49)34-27(41)14-33-50(47,48)25-10-6-7-18-19(25)8-5-9-24(18)38(3)4/h5-10,17,20-23,33,39,49H,11-16H2,1-4H3,(H2,32,40)(H,34,41)(H,35,43)(H,36,42)(H,37,44)(H,45,46)/t20-,21-,22-,23-/m0/s1.

What are the key properties of (2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2R)-2-[[2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]acetyl]amino]-3-sulfanylpropanoyl]amino]-3-hydroxypropanoyl]amino]-5-oxopentanoyl]amino]-4-methylpentanoic acid?

(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2R)-2-[[2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]acetyl]amino]-3-sulfanylpropanoyl]amino]-3-hydroxypropanoyl]amino]-5-oxopentanoyl]amino]-4-methylpentanoic acid has a molecular weight of 739.87 g/mol, XLogP of -1.56, 20 rotatable bonds, 9 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2R)-2-[[2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]acetyl]amino]-3-sulfanylpropanoyl]amino]-3-hydroxypropanoyl]amino]-5-oxopentanoyl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 46226222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).