(2S)-2-[(4-methoxyphenyl)methylamino]-N-[(3S)-5-methyl-2-oxohexan-3-yl]-5-[[(E)-N'-nitrocarbamimidoyl]amino]pentanamide;(2S)-N-[(3S)-5-methyl-2-oxohexan-3-yl]-5-[[(E)-N'-nitrocarbamimidoyl]amino]-2-[[4-(trifluoromethoxy)phenyl]methylamino]pentanamide

C42H65F3N12O10 — CID 172952052

IUPAC(2S)-2-[(4-methoxyphenyl)methylamino]-N-[(3S)-5-methyl-2-oxohexan-3-yl]-5-[[(E)-N'-nitrocarbamimidoyl]amino]pentanamide;(2S)-N-[(3S)-5-methyl-2-oxohexan-3-yl]-5-[[(E)-N'-nitrocarbamimidoyl]amino]-2-[[4-(trifluoromethoxy)phenyl]methylamino]pentanamide
SMILESCC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCN/C(N)=N/[N+](=O)[O-])NCc1ccc(OC(F)(F)F)cc1.COc1ccc(CN[C@@H](CCCN/C(N)=N/[N+](=O)[O-])C(=O)N[C@@H](CC(C)C)C(C)=O)cc1
InChIInChI=1S/C21H31F3N6O5.C21H34N6O5/c1-13(2)11-18(14(3)31)28-19(32)17(5-4-10-26-20(25)29-30(33)34)27-12-15-6-8-16(9-7-15)35-21(22,23)24;1-14(2)12-19(15(3)28)25-20(29)18(6-5-11-23-21(22)26-27(30)31)24-13-16-7-9-17(32-4)10-8-16/h6-9,13,17-18,27H,4-5,10-12H2,1-3H3,(H,28,32)(H3,25,26,29);7-10,14,18-19,24H,5-6,11-13H2,1-4H3,(H,25,29)(H3,22,23,26)/t17-,18-;18-,19-/m00/s1
InChIKeyWHJYLOMKTYMXFA-WYTBXHOFSA-N
MW955.05 g/mol
LogP3.19
Rot. Bonds28

About (2S)-2-[(4-methoxyphenyl)methylamino]-N-[(3S)-5-methyl-2-oxohexan-3-yl]-5-[[(E)-N'-nitrocarbamimidoyl]amino]pentanamide;(2S)-N-[(3S)-5-methyl-2-oxohexan-3-yl]-5-[[(E)-N'-nitrocarbamimidoyl]amino]-2-[[4-(trifluoromethoxy)phenyl]methylamino]pentanamide

(2S)-2-[(4-methoxyphenyl)methylamino]-N-[(3S)-5-methyl-2-oxohexan-3-yl]-5-[[(E)-N'-nitrocarbamimidoyl]amino]pentanamide;(2S)-N-[(3S)-5-methyl-2-oxohexan-3-yl]-5-[[(E)-N'-nitrocarbamimidoyl]amino]-2-[[4-(trifluoromethoxy)phenyl]methylamino]pentanamide (PubChem CID 172952052) has the molecular formula C42H65F3N12O10 and a molecular weight of 955.05 g/mol. Its IUPAC name is (2S)-2-[(4-methoxyphenyl)methylamino]-N-[(3S)-5-methyl-2-oxohexan-3-yl]-5-[[(E)-N'-nitrocarbamimidoyl]amino]pentanamide;(2S)-N-[(3S)-5-methyl-2-oxohexan-3-yl]-5-[[(E)-N'-nitrocarbamimidoyl]amino]-2-[[4-(trifluoromethoxy)phenyl]methylamino]pentanamide.

Molecular Properties

Compound Name(2S)-2-[(4-methoxyphenyl)methylamino]-N-[(3S)-5-methyl-2-oxohexan-3-yl]-5-[[(E)-N'-nitrocarbamimidoyl]amino]pentanamide;(2S)-N-[(3S)-5-methyl-2-oxohexan-3-yl]-5-[[(E)-N'-nitrocarbamimidoyl]amino]-2-[[4-(trifluoromethoxy)phenyl]methylamino]pentanamide
PubChem CID172952052
Molecular FormulaC42H65F3N12O10
Molecular Weight955.05 g/mol
Exact Mass954.49
IUPAC Name(2S)-2-[(4-methoxyphenyl)methylamino]-N-[(3S)-5-methyl-2-oxohexan-3-yl]-5-[[(E)-N'-nitrocarbamimidoyl]amino]pentanamide;(2S)-N-[(3S)-5-methyl-2-oxohexan-3-yl]-5-[[(E)-N'-nitrocarbamimidoyl]amino]-2-[[4-(trifluoromethoxy)phenyl]methylamino]pentanamide
SMILESCC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCN/C(N)=N/[N+](=O)[O-])NCc1ccc(OC(F)(F)F)cc1.COc1ccc(CN[C@@H](CCCN/C(N)=N/[N+](=O)[O-])C(=O)N[C@@H](CC(C)C)C(C)=O)cc1
InChIInChI=1S/C21H31F3N6O5.C21H34N6O5/c1-13(2)11-18(14(3)31)28-19(32)17(5-4-10-26-20(25)29-30(33)34)27-12-15-6-8-16(9-7-15)35-21(22,23)24;1-14(2)12-19(15(3)28)25-20(29)18(6-5-11-23-21(22)26-27(30)31)24-13-16-7-9-17(32-4)10-8-16/h6-9,13,17-18,27H,4-5,10-12H2,1-3H3,(H,28,32)(H3,25,26,29);7-10,14,18-19,24H,5-6,11-13H2,1-4H3,(H,25,29)(H3,22,23,26)/t17-,18-;18-,19-/m00/s1
InChIKeyWHJYLOMKTYMXFA-WYTBXHOFSA-N
XLogP3.19
TPSA321.96 Ų
H-Bond Donors8
H-Bond Acceptors12
Rotatable Bonds28
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500955.05
LogP ≤ 53.19
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'N-nitroso', 'substructure': 'N/A'}

Analyze (2S)-2-[(4-methoxyphenyl)methylamino]-N-[(3S)-5-methyl-2-oxohexan-3-yl]-5-[[(E)-N'-nitrocarbamimidoyl]amino]pentanamide;(2S)-N-[(3S)-5-methyl-2-oxohexan-3-yl]-5-[[(E)-N'-nitrocarbamimidoyl]amino]-2-[[4-(trifluoromethoxy)phenyl]methylamino]pentanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4-methoxyphenyl)methylamino]-N-[(3S)-5-methyl-2-oxohexan-3-yl]-5-[[(E)-N'-nitrocarbamimidoyl]amino]pentanamide;(2S)-N-[(3S)-5-methyl-2-oxohexan-3-yl]-5-[[(E)-N'-nitrocarbamimidoyl]amino]-2-[[4-(trifluoromethoxy)phenyl]methylamino]pentanamide?
The IUPAC name of (2S)-2-[(4-methoxyphenyl)methylamino]-N-[(3S)-5-methyl-2-oxohexan-3-yl]-5-[[(E)-N'-nitrocarbamimidoyl]amino]pentanamide;(2S)-N-[(3S)-5-methyl-2-oxohexan-3-yl]-5-[[(E)-N'-nitrocarbamimidoyl]amino]-2-[[4-(trifluoromethoxy)phenyl]methylamino]pentanamide (CID 172952052) is (2S)-2-[(4-methoxyphenyl)methylamino]-N-[(3S)-5-methyl-2-oxohexan-3-yl]-5-[[(E)-N'-nitrocarbamimidoyl]amino]pentanamide;(2S)-N-[(3S)-5-methyl-2-oxohexan-3-yl]-5-[[(E)-N'-nitrocarbamimidoyl]amino]-2-[[4-(trifluoromethoxy)phenyl]methylamino]pentanamide.
What is the SMILES notation for (2S)-2-[(4-methoxyphenyl)methylamino]-N-[(3S)-5-methyl-2-oxohexan-3-yl]-5-[[(E)-N'-nitrocarbamimidoyl]amino]pentanamide;(2S)-N-[(3S)-5-methyl-2-oxohexan-3-yl]-5-[[(E)-N'-nitrocarbamimidoyl]amino]-2-[[4-(trifluoromethoxy)phenyl]methylamino]pentanamide?
The canonical SMILES for (2S)-2-[(4-methoxyphenyl)methylamino]-N-[(3S)-5-methyl-2-oxohexan-3-yl]-5-[[(E)-N'-nitrocarbamimidoyl]amino]pentanamide;(2S)-N-[(3S)-5-methyl-2-oxohexan-3-yl]-5-[[(E)-N'-nitrocarbamimidoyl]amino]-2-[[4-(trifluoromethoxy)phenyl]methylamino]pentanamide is CC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCN/C(N)=N/[N+](=O)[O-])NCc1ccc(OC(F)(F)F)cc1.COc1ccc(CN[C@@H](CCCN/C(N)=N/[N+](=O)[O-])C(=O)N[C@@H](CC(C)C)C(C)=O)cc1.
What is the InChIKey of (2S)-2-[(4-methoxyphenyl)methylamino]-N-[(3S)-5-methyl-2-oxohexan-3-yl]-5-[[(E)-N'-nitrocarbamimidoyl]amino]pentanamide;(2S)-N-[(3S)-5-methyl-2-oxohexan-3-yl]-5-[[(E)-N'-nitrocarbamimidoyl]amino]-2-[[4-(trifluoromethoxy)phenyl]methylamino]pentanamide?
The InChIKey is WHJYLOMKTYMXFA-WYTBXHOFSA-N. The full InChI is InChI=1S/C21H31F3N6O5.C21H34N6O5/c1-13(2)11-18(14(3)31)28-19(32)17(5-4-10-26-20(25)29-30(33)34)27-12-15-6-8-16(9-7-15)35-21(22,23)24;1-14(2)12-19(15(3)28)25-20(29)18(6-5-11-23-21(22)26-27(30)31)24-13-16-7-9-17(32-4)10-8-16/h6-9,13,17-18,27H,4-5,10-12H2,1-3H3,(H,28,32)(H3,25,26,29);7-10,14,18-19,24H,5-6,11-13H2,1-4H3,(H,25,29)(H3,22,23,26)/t17-,18-;18-,19-/m00/s1.
What are the key properties of (2S)-2-[(4-methoxyphenyl)methylamino]-N-[(3S)-5-methyl-2-oxohexan-3-yl]-5-[[(E)-N'-nitrocarbamimidoyl]amino]pentanamide;(2S)-N-[(3S)-5-methyl-2-oxohexan-3-yl]-5-[[(E)-N'-nitrocarbamimidoyl]amino]-2-[[4-(trifluoromethoxy)phenyl]methylamino]pentanamide?
(2S)-2-[(4-methoxyphenyl)methylamino]-N-[(3S)-5-methyl-2-oxohexan-3-yl]-5-[[(E)-N'-nitrocarbamimidoyl]amino]pentanamide;(2S)-N-[(3S)-5-methyl-2-oxohexan-3-yl]-5-[[(E)-N'-nitrocarbamimidoyl]amino]-2-[[4-(trifluoromethoxy)phenyl]methylamino]pentanamide has a molecular weight of 955.05 g/mol, XLogP of 3.19, 28 rotatable bonds, 8 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(4-methoxyphenyl)methylamino]-N-[(3S)-5-methyl-2-oxohexan-3-yl]-5-[[(E)-N'-nitrocarbamimidoyl]amino]pentanamide;(2S)-N-[(3S)-5-methyl-2-oxohexan-3-yl]-5-[[(E)-N'-nitrocarbamimidoyl]amino]-2-[[4-(trifluoromethoxy)phenyl]methylamino]pentanamide is sourced from PubChem (CID 172952052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).