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

C30H37N7O14S — CID 134150161

IUPACbutyl (2S)-5-[[(2R)-1-[(2-butoxy-2-oxoethyl)amino]-3-(2,4-dinitrophenyl)sulfanyl-1-oxopropan-2-yl]amino]-2-(2,4-dinitroanilino)-5-oxopentanoate
SMILESCCCCOC(=O)CNC(=O)[C@H](CSc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])NC(=O)CC[C@H](Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])C(=O)OCCCC
InChIInChI=1S/C30H37N7O14S/c1-3-5-13-50-28(39)17-31-29(40)23(18-52-26-11-8-20(35(44)45)16-25(26)37(48)49)33-27(38)12-10-22(30(41)51-14-6-4-2)32-21-9-7-19(34(42)43)15-24(21)36(46)47/h7-9,11,15-16,22-23,32H,3-6,10,12-14,17-18H2,1-2H3,(H,31,40)(H,33,38)/t22-,23-/m0/s1
InChIKeyHCZKQGDTOWAZPB-GOTSBHOMSA-N
MW751.73 g/mol
LogP3.96
Rot. Bonds23

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

butyl (2S)-5-[[(2R)-1-[(2-butoxy-2-oxoethyl)amino]-3-(2,4-dinitrophenyl)sulfanyl-1-oxopropan-2-yl]amino]-2-(2,4-dinitroanilino)-5-oxopentanoate (PubChem CID 134150161) has the molecular formula C30H37N7O14S and a molecular weight of 751.73 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-(2,4-dinitroanilino)-5-oxopentanoate.

Molecular Properties

Compound Namebutyl (2S)-5-[[(2R)-1-[(2-butoxy-2-oxoethyl)amino]-3-(2,4-dinitrophenyl)sulfanyl-1-oxopropan-2-yl]amino]-2-(2,4-dinitroanilino)-5-oxopentanoate
PubChem CID134150161
Molecular FormulaC30H37N7O14S
Molecular Weight751.73 g/mol
Exact Mass751.21
IUPAC Namebutyl (2S)-5-[[(2R)-1-[(2-butoxy-2-oxoethyl)amino]-3-(2,4-dinitrophenyl)sulfanyl-1-oxopropan-2-yl]amino]-2-(2,4-dinitroanilino)-5-oxopentanoate
SMILESCCCCOC(=O)CNC(=O)[C@H](CSc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])NC(=O)CC[C@H](Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])C(=O)OCCCC
InChIInChI=1S/C30H37N7O14S/c1-3-5-13-50-28(39)17-31-29(40)23(18-52-26-11-8-20(35(44)45)16-25(26)37(48)49)33-27(38)12-10-22(30(41)51-14-6-4-2)32-21-9-7-19(34(42)43)15-24(21)36(46)47/h7-9,11,15-16,22-23,32H,3-6,10,12-14,17-18H2,1-2H3,(H,31,40)(H,33,38)/t22-,23-/m0/s1
InChIKeyHCZKQGDTOWAZPB-GOTSBHOMSA-N
XLogP3.96
TPSA295.39 Ų
H-Bond Donors3
H-Bond Acceptors16
Rotatable Bonds23
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500751.73
LogP ≤ 53.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1016

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'}

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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-(2,4-dinitroanilino)-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-(2,4-dinitroanilino)-5-oxopentanoate (CID 134150161) is butyl (2S)-5-[[(2R)-1-[(2-butoxy-2-oxoethyl)amino]-3-(2,4-dinitrophenyl)sulfanyl-1-oxopropan-2-yl]amino]-2-(2,4-dinitroanilino)-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-(2,4-dinitroanilino)-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-(2,4-dinitroanilino)-5-oxopentanoate is CCCCOC(=O)CNC(=O)[C@H](CSc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])NC(=O)CC[C@H](Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])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-(2,4-dinitroanilino)-5-oxopentanoate?
The InChIKey is HCZKQGDTOWAZPB-GOTSBHOMSA-N. The full InChI is InChI=1S/C30H37N7O14S/c1-3-5-13-50-28(39)17-31-29(40)23(18-52-26-11-8-20(35(44)45)16-25(26)37(48)49)33-27(38)12-10-22(30(41)51-14-6-4-2)32-21-9-7-19(34(42)43)15-24(21)36(46)47/h7-9,11,15-16,22-23,32H,3-6,10,12-14,17-18H2,1-2H3,(H,31,40)(H,33,38)/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-(2,4-dinitroanilino)-5-oxopentanoate?
butyl (2S)-5-[[(2R)-1-[(2-butoxy-2-oxoethyl)amino]-3-(2,4-dinitrophenyl)sulfanyl-1-oxopropan-2-yl]amino]-2-(2,4-dinitroanilino)-5-oxopentanoate has a molecular weight of 751.73 g/mol, XLogP of 3.96, 23 rotatable bonds, 3 hydrogen bond donors, and 16 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-(2,4-dinitroanilino)-5-oxopentanoate is sourced from PubChem (CID 134150161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).