[N-ethanimidoyl-C-[1-[[2-[[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carbonyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-2-phenylcyclopropyl]carbonimidoyl]oxidanium

C36H44N5O5+ — CID 163801185

IUPAC[N-ethanimidoyl-C-[1-[[2-[[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carbonyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-2-phenylcyclopropyl]carbonimidoyl]oxidanium
SMILES[H]/N=C(C)/N=C(\[OH2+])C1(NC(=O)C(Cc2ccc3ccccc3c2)NC(=O)[C@@H]2CCCN(C(=O)OC(C)(C)C)C2)CC1c1ccccc1
InChIInChI=1S/C36H43N5O5/c1-23(37)38-33(44)36(21-29(36)26-12-6-5-7-13-26)40-32(43)30(20-24-16-17-25-11-8-9-14-27(25)19-24)39-31(42)28-15-10-18-41(22-28)34(45)46-35(2,3)4/h5-9,11-14,16-17,19,28-30H,10,15,18,20-22H2,1-4H3,(H,39,42)(H,40,43)(H2,37,38,44)/p+1/t28-,29?,30?,36?/m1/s1
InChIKeyNFCSHSHVAPTHDN-AXHXCJPKSA-O
MW626.78 g/mol
LogP4.68
Rot. Bonds8

About [N-ethanimidoyl-C-[1-[[2-[[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carbonyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-2-phenylcyclopropyl]carbonimidoyl]oxidanium

[N-ethanimidoyl-C-[1-[[2-[[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carbonyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-2-phenylcyclopropyl]carbonimidoyl]oxidanium (PubChem CID 163801185) has the molecular formula C36H44N5O5+ and a molecular weight of 626.78 g/mol. Its IUPAC name is [N-ethanimidoyl-C-[1-[[2-[[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carbonyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-2-phenylcyclopropyl]carbonimidoyl]oxidanium.

Molecular Properties

Compound Name[N-ethanimidoyl-C-[1-[[2-[[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carbonyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-2-phenylcyclopropyl]carbonimidoyl]oxidanium
PubChem CID163801185
Molecular FormulaC36H44N5O5+
Molecular Weight626.78 g/mol
Exact Mass626.33
IUPAC Name[N-ethanimidoyl-C-[1-[[2-[[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carbonyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-2-phenylcyclopropyl]carbonimidoyl]oxidanium
SMILES[H]/N=C(C)/N=C(\[OH2+])C1(NC(=O)C(Cc2ccc3ccccc3c2)NC(=O)[C@@H]2CCCN(C(=O)OC(C)(C)C)C2)CC1c1ccccc1
InChIInChI=1S/C36H43N5O5/c1-23(37)38-33(44)36(21-29(36)26-12-6-5-7-13-26)40-32(43)30(20-24-16-17-25-11-8-9-14-27(25)19-24)39-31(42)28-15-10-18-41(22-28)34(45)46-35(2,3)4/h5-9,11-14,16-17,19,28-30H,10,15,18,20-22H2,1-4H3,(H,39,42)(H,40,43)(H2,37,38,44)/p+1/t28-,29?,30?,36?/m1/s1
InChIKeyNFCSHSHVAPTHDN-AXHXCJPKSA-O
XLogP4.68
TPSA146.85 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500626.78
LogP ≤ 54.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 3-[[3-(4-chlorophenyl)-1-[2-ethyl-4-[1-(methylamino)-3-naphthalen-2-yl-1-oxopropan-2-yl]piperazin-1-yl]-1-oxopropan-2-yl]carbamoyl]piperidine-1-carboxylate
CID 142888677
(3R)-1-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-naphthalen-2-ylbutanoyl]piperidine-3-carboxylic acid
CID 66786533
tert-butyl 4-[[1-[[1-(3-methyl-1,2,4-oxadiazol-5-yl)-2-phenylethyl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamoyl]piperidine-1-carboxylate
CID 22949393
tert-butyl 3-(naphthalene-2-carbonyl)piperidine-1-carboxylate
CID 174881226
tert-butyl (2S)-2-[[(2R)-1-[benzyl(methyl)amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamoyl]pyrrolidine-1-carboxylate
CID 101230204
tert-butyl (2S)-2-[[(2S)-1-[benzyl(methyl)amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamoyl]pyrrolidine-1-carboxylate
CID 101230213
tert-butyl 3-[[3-[(4-phenylphenyl)methoxy]phenyl]carbamoyl]piperidine-1-carboxylate
CID 25223091
N-[(2R)-1-(3-aminopropylamino)-3-naphthalen-2-yl-1-oxopropan-2-yl]-1-benzylpiperidine-3-carboxamide
CID 58590778
N-[(2S)-3-naphthalen-2-yl-1-oxo-1-(propan-2-ylamino)propan-2-yl]-4-propan-2-ylcyclohexane-1-carboxamide
CID 172539665
ditert-butyl (2S)-2-[[(2S)-6-[[2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-1-cyclodecyloxy-1-oxohexan-2-yl]carbamoylamino]pentanedioate
CID 166738214
ditert-butyl (2S)-2-[[(2S)-6-[[2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-1-cyclohexyloxy-1-oxohexan-2-yl]carbamoylamino]pentanedioate
CID 146244735
tert-butyl 4-[(1-amino-1-oxo-3-phenylpropan-2-yl)carbamoyl]piperidine-1-carboxylate
CID 48735739

Frequently Asked Questions

What is the IUPAC name of [N-ethanimidoyl-C-[1-[[2-[[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carbonyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-2-phenylcyclopropyl]carbonimidoyl]oxidanium?
The IUPAC name of [N-ethanimidoyl-C-[1-[[2-[[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carbonyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-2-phenylcyclopropyl]carbonimidoyl]oxidanium (CID 163801185) is [N-ethanimidoyl-C-[1-[[2-[[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carbonyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-2-phenylcyclopropyl]carbonimidoyl]oxidanium.
What is the SMILES notation for [N-ethanimidoyl-C-[1-[[2-[[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carbonyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-2-phenylcyclopropyl]carbonimidoyl]oxidanium?
The canonical SMILES for [N-ethanimidoyl-C-[1-[[2-[[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carbonyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-2-phenylcyclopropyl]carbonimidoyl]oxidanium is [H]/N=C(C)/N=C(\[OH2+])C1(NC(=O)C(Cc2ccc3ccccc3c2)NC(=O)[C@@H]2CCCN(C(=O)OC(C)(C)C)C2)CC1c1ccccc1.
What is the InChIKey of [N-ethanimidoyl-C-[1-[[2-[[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carbonyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-2-phenylcyclopropyl]carbonimidoyl]oxidanium?
The InChIKey is NFCSHSHVAPTHDN-AXHXCJPKSA-O. The full InChI is InChI=1S/C36H43N5O5/c1-23(37)38-33(44)36(21-29(36)26-12-6-5-7-13-26)40-32(43)30(20-24-16-17-25-11-8-9-14-27(25)19-24)39-31(42)28-15-10-18-41(22-28)34(45)46-35(2,3)4/h5-9,11-14,16-17,19,28-30H,10,15,18,20-22H2,1-4H3,(H,39,42)(H,40,43)(H2,37,38,44)/p+1/t28-,29?,30?,36?/m1/s1.
What are the key properties of [N-ethanimidoyl-C-[1-[[2-[[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carbonyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-2-phenylcyclopropyl]carbonimidoyl]oxidanium?
[N-ethanimidoyl-C-[1-[[2-[[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carbonyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-2-phenylcyclopropyl]carbonimidoyl]oxidanium has a molecular weight of 626.78 g/mol, XLogP of 4.68, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [N-ethanimidoyl-C-[1-[[2-[[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carbonyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-2-phenylcyclopropyl]carbonimidoyl]oxidanium is sourced from PubChem (CID 163801185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).