ethyl (2S,3S)-3-[[(2S)-1-[[(2S)-1-[3-[3-(2,4-dinitroanilino)propyl-methylamino]propylamino]-1-oxopent-4-yn-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]oxirane-2-carboxylate

C30H43N7O10 — CID 102230801

IUPACethyl (2S,3S)-3-[[(2S)-1-[[(2S)-1-[3-[3-(2,4-dinitroanilino)propyl-methylamino]propylamino]-1-oxopent-4-yn-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]oxirane-2-carboxylate
SMILESC#CC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H]1O[C@@H]1C(=O)OCC)C(=O)NCCCN(C)CCCNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C30H43N7O10/c1-6-10-22(33-28(39)23(17-19(3)4)34-29(40)25-26(47-25)30(41)46-7-2)27(38)32-14-9-16-35(5)15-8-13-31-21-12-11-20(36(42)43)18-24(21)37(44)45/h1,11-12,18-19,22-23,25-26,31H,7-10,13-17H2,2-5H3,(H,32,38)(H,33,39)(H,34,40)/t22-,23-,25-,26-/m0/s1
InChIKeyZHCRMJXMSNDUFP-LCGRTSHQSA-N
MW661.71 g/mol
LogP1.11
Rot. Bonds21

About ethyl (2S,3S)-3-[[(2S)-1-[[(2S)-1-[3-[3-(2,4-dinitroanilino)propyl-methylamino]propylamino]-1-oxopent-4-yn-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]oxirane-2-carboxylate

ethyl (2S,3S)-3-[[(2S)-1-[[(2S)-1-[3-[3-(2,4-dinitroanilino)propyl-methylamino]propylamino]-1-oxopent-4-yn-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]oxirane-2-carboxylate (PubChem CID 102230801) has the molecular formula C30H43N7O10 and a molecular weight of 661.71 g/mol. Its IUPAC name is ethyl (2S,3S)-3-[[(2S)-1-[[(2S)-1-[3-[3-(2,4-dinitroanilino)propyl-methylamino]propylamino]-1-oxopent-4-yn-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]oxirane-2-carboxylate.

Molecular Properties

Compound Nameethyl (2S,3S)-3-[[(2S)-1-[[(2S)-1-[3-[3-(2,4-dinitroanilino)propyl-methylamino]propylamino]-1-oxopent-4-yn-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]oxirane-2-carboxylate
PubChem CID102230801
Molecular FormulaC30H43N7O10
Molecular Weight661.71 g/mol
Exact Mass661.31
IUPAC Nameethyl (2S,3S)-3-[[(2S)-1-[[(2S)-1-[3-[3-(2,4-dinitroanilino)propyl-methylamino]propylamino]-1-oxopent-4-yn-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]oxirane-2-carboxylate
SMILESC#CC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H]1O[C@@H]1C(=O)OCC)C(=O)NCCCN(C)CCCNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C30H43N7O10/c1-6-10-22(33-28(39)23(17-19(3)4)34-29(40)25-26(47-25)30(41)46-7-2)27(38)32-14-9-16-35(5)15-8-13-31-21-12-11-20(36(42)43)18-24(21)37(44)45/h1,11-12,18-19,22-23,25-26,31H,7-10,13-17H2,2-5H3,(H,32,38)(H,33,39)(H,34,40)/t22-,23-,25-,26-/m0/s1
InChIKeyZHCRMJXMSNDUFP-LCGRTSHQSA-N
XLogP1.11
TPSA227.68 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds21
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500661.71
LogP ≤ 51.11
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

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'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze ethyl (2S,3S)-3-[[(2S)-1-[[(2S)-1-[3-[3-(2,4-dinitroanilino)propyl-methylamino]propylamino]-1-oxopent-4-yn-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]oxirane-2-carboxylate with MolForge

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Related Compounds

ethyl (2S)-3-[[1-(2-methoxyethylamino)-4-methyl-1-oxopentan-2-yl]carbamoyl]oxirane-2-carboxylate
CID 168985856
ethyl 4-(2,4-dinitroanilino)butanoate
CID 2836112
ethyl (2S,3S)-3-[[(2S)-4-methyl-1-oxo-1-(propan-2-ylamino)pentan-2-yl]carbamoyl]oxirane-2-carboxylate
CID 22820384
methyl 2-[2-(2,4-dinitroanilino)propanoylamino]-4-methylpentanoate
CID 610925
2,4-dinitro-N-pent-4-ynylaniline
CID 103704472
N-(2,4-dinitrophenyl)-N',N'-dimethylpropane-1,3-diamine;hydrochloride
CID 21209129
2-[[2-(2,4-dinitroanilino)-4-methylpentanoyl]amino]-3-methylpentanoic acid
CID 165150338
(2S)-2-[[(2S,3S)-3-ethoxycarbonyloxirane-2-carbonyl]amino]-4-methylpentanoic acid
CID 11043936
(2S)-2-amino-4-methyl-N-[3-(4-methyl-2-nitroanilino)propyl]pentanamide;hydrochloride
CID 119799103
2-[[2-[[2-(2-aminopropanoylamino)-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoyl]amino]-6-(2,4-dinitroanilino)hexanoic acid
CID 122601537
2,4-dinitro-N-(2-prop-2-ynoxyethyl)aniline
CID 58078859
2-(2,4-dinitroanilino)ethyl 2-bromopropanoate
CID 71406807

Frequently Asked Questions

What is the IUPAC name of ethyl (2S,3S)-3-[[(2S)-1-[[(2S)-1-[3-[3-(2,4-dinitroanilino)propyl-methylamino]propylamino]-1-oxopent-4-yn-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]oxirane-2-carboxylate?
The IUPAC name of ethyl (2S,3S)-3-[[(2S)-1-[[(2S)-1-[3-[3-(2,4-dinitroanilino)propyl-methylamino]propylamino]-1-oxopent-4-yn-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]oxirane-2-carboxylate (CID 102230801) is ethyl (2S,3S)-3-[[(2S)-1-[[(2S)-1-[3-[3-(2,4-dinitroanilino)propyl-methylamino]propylamino]-1-oxopent-4-yn-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]oxirane-2-carboxylate.
What is the SMILES notation for ethyl (2S,3S)-3-[[(2S)-1-[[(2S)-1-[3-[3-(2,4-dinitroanilino)propyl-methylamino]propylamino]-1-oxopent-4-yn-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]oxirane-2-carboxylate?
The canonical SMILES for ethyl (2S,3S)-3-[[(2S)-1-[[(2S)-1-[3-[3-(2,4-dinitroanilino)propyl-methylamino]propylamino]-1-oxopent-4-yn-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]oxirane-2-carboxylate is C#CC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H]1O[C@@H]1C(=O)OCC)C(=O)NCCCN(C)CCCNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-].
What is the InChIKey of ethyl (2S,3S)-3-[[(2S)-1-[[(2S)-1-[3-[3-(2,4-dinitroanilino)propyl-methylamino]propylamino]-1-oxopent-4-yn-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]oxirane-2-carboxylate?
The InChIKey is ZHCRMJXMSNDUFP-LCGRTSHQSA-N. The full InChI is InChI=1S/C30H43N7O10/c1-6-10-22(33-28(39)23(17-19(3)4)34-29(40)25-26(47-25)30(41)46-7-2)27(38)32-14-9-16-35(5)15-8-13-31-21-12-11-20(36(42)43)18-24(21)37(44)45/h1,11-12,18-19,22-23,25-26,31H,7-10,13-17H2,2-5H3,(H,32,38)(H,33,39)(H,34,40)/t22-,23-,25-,26-/m0/s1.
What are the key properties of ethyl (2S,3S)-3-[[(2S)-1-[[(2S)-1-[3-[3-(2,4-dinitroanilino)propyl-methylamino]propylamino]-1-oxopent-4-yn-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]oxirane-2-carboxylate?
ethyl (2S,3S)-3-[[(2S)-1-[[(2S)-1-[3-[3-(2,4-dinitroanilino)propyl-methylamino]propylamino]-1-oxopent-4-yn-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]oxirane-2-carboxylate has a molecular weight of 661.71 g/mol, XLogP of 1.11, 21 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S,3S)-3-[[(2S)-1-[[(2S)-1-[3-[3-(2,4-dinitroanilino)propyl-methylamino]propylamino]-1-oxopent-4-yn-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]oxirane-2-carboxylate is sourced from PubChem (CID 102230801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).