butyl (2S)-5-[[(2R)-1-[(2-butoxy-2-oxoethyl)amino]-3-(2,4-dinitrophenyl)sulfanyl-1-oxopropan-2-yl]amino]-2-(4-methylpentanoylamino)-5-oxopentanoate

C30H45N5O11S — CID 134136199

About butyl (2S)-5-[[(2R)-1-[(2-butoxy-2-oxoethyl)amino]-3-(2,4-dinitrophenyl)sulfanyl-1-oxopropan-2-yl]amino]-2-(4-methylpentanoylamino)-5-oxopentanoate

butyl (2S)-5-[[(2R)-1-[(2-butoxy-2-oxoethyl)amino]-3-(2,4-dinitrophenyl)sulfanyl-1-oxopropan-2-yl]amino]-2-(4-methylpentanoylamino)-5-oxopentanoate (PubChem CID 134136199) has the molecular formula C30H45N5O11S and a molecular weight of 683.78 g/mol. Its IUPAC name is butyl (2S)-5-[[(2R)-1-[(2-butoxy-2-oxoethyl)amino]-3-(2,4-dinitrophenyl)sulfanyl-1-oxopropan-2-yl]amino]-2-(4-methylpentanoylamino)-5-oxopentanoate.

Molecular Properties

• Compound Name: butyl (2S)-5-[[(2R)-1-[(2-butoxy-2-oxoethyl)amino]-3-(2,4-dinitrophenyl)sulfanyl-1-oxopropan-2-yl]amino]-2-(4-methylpentanoylamino)-5-oxopentanoate
• PubChem CID: 134136199
• Molecular Formula: C30H45N5O11S
• Molecular Weight: 683.78 g/mol
• Exact Mass: 683.28
• IUPAC Name: butyl (2S)-5-[[(2R)-1-[(2-butoxy-2-oxoethyl)amino]-3-(2,4-dinitrophenyl)sulfanyl-1-oxopropan-2-yl]amino]-2-(4-methylpentanoylamino)-5-oxopentanoate
• SMILES: CCCCOC(=O)CNC(=O)[C@H](CSc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])NC(=O)CC[C@H](NC(=O)CCC(C)C)C(=O)OCCCC
• InChI: InChI=1S/C30H45N5O11S/c1-5-7-15-45-28(38)18-31-29(39)23(19-47-25-12-10-21(34(41)42)17-24(25)35(43)44)33-27(37)14-11-22(30(40)46-16-8-6-2)32-26(36)13-9-20(3)4/h10,12,17,20,22-23H,5-9,11,13-16,18-19H2,1-4H3,(H,31,39)(H,32,36)(H,33,37)/t22-,23-/m0/s1
• InChIKey: JXDKAOHGKUGPOA-GOTSBHOMSA-N
• XLogP: 3.58
• TPSA: 226.18 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 23
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	683.78
LogP ≤ 5	3.58
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of butyl (2S)-5-[[(2R)-1-[(2-butoxy-2-oxoethyl)amino]-3-(2,4-dinitrophenyl)sulfanyl-1-oxopropan-2-yl]amino]-2-(4-methylpentanoylamino)-5-oxopentanoate?

The IUPAC name of butyl (2S)-5-[[(2R)-1-[(2-butoxy-2-oxoethyl)amino]-3-(2,4-dinitrophenyl)sulfanyl-1-oxopropan-2-yl]amino]-2-(4-methylpentanoylamino)-5-oxopentanoate (CID 134136199) is butyl (2S)-5-[[(2R)-1-[(2-butoxy-2-oxoethyl)amino]-3-(2,4-dinitrophenyl)sulfanyl-1-oxopropan-2-yl]amino]-2-(4-methylpentanoylamino)-5-oxopentanoate.

What is the SMILES notation for butyl (2S)-5-[[(2R)-1-[(2-butoxy-2-oxoethyl)amino]-3-(2,4-dinitrophenyl)sulfanyl-1-oxopropan-2-yl]amino]-2-(4-methylpentanoylamino)-5-oxopentanoate?

The canonical SMILES for butyl (2S)-5-[[(2R)-1-[(2-butoxy-2-oxoethyl)amino]-3-(2,4-dinitrophenyl)sulfanyl-1-oxopropan-2-yl]amino]-2-(4-methylpentanoylamino)-5-oxopentanoate is CCCCOC(=O)CNC(=O)[C@H](CSc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])NC(=O)CC[C@H](NC(=O)CCC(C)C)C(=O)OCCCC.

What is the InChIKey of butyl (2S)-5-[[(2R)-1-[(2-butoxy-2-oxoethyl)amino]-3-(2,4-dinitrophenyl)sulfanyl-1-oxopropan-2-yl]amino]-2-(4-methylpentanoylamino)-5-oxopentanoate?

The InChIKey is JXDKAOHGKUGPOA-GOTSBHOMSA-N. The full InChI is InChI=1S/C30H45N5O11S/c1-5-7-15-45-28(38)18-31-29(39)23(19-47-25-12-10-21(34(41)42)17-24(25)35(43)44)33-27(37)14-11-22(30(40)46-16-8-6-2)32-26(36)13-9-20(3)4/h10,12,17,20,22-23H,5-9,11,13-16,18-19H2,1-4H3,(H,31,39)(H,32,36)(H,33,37)/t22-,23-/m0/s1.

What are the key properties of butyl (2S)-5-[[(2R)-1-[(2-butoxy-2-oxoethyl)amino]-3-(2,4-dinitrophenyl)sulfanyl-1-oxopropan-2-yl]amino]-2-(4-methylpentanoylamino)-5-oxopentanoate?

butyl (2S)-5-[[(2R)-1-[(2-butoxy-2-oxoethyl)amino]-3-(2,4-dinitrophenyl)sulfanyl-1-oxopropan-2-yl]amino]-2-(4-methylpentanoylamino)-5-oxopentanoate has a molecular weight of 683.78 g/mol, XLogP of 3.58, 23 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for butyl (2S)-5-[[(2R)-1-[(2-butoxy-2-oxoethyl)amino]-3-(2,4-dinitrophenyl)sulfanyl-1-oxopropan-2-yl]amino]-2-(4-methylpentanoylamino)-5-oxopentanoate is sourced from PubChem (CID 134136199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).