[(5S)-5-[[(2S,4S)-1-[(2S)-2-acetamido-3-naphthalen-2-ylpropanoyl]-4-azaniumylpyrrolidine-2-carbonyl]amino]-6-amino-6-oxohexyl]-(diaminomethylidene)azanium

C27H40N8O4+2 — CID 156664156

IUPAC[(5S)-5-[[(2S,4S)-1-[(2S)-2-acetamido-3-naphthalen-2-ylpropanoyl]-4-azaniumylpyrrolidine-2-carbonyl]amino]-6-amino-6-oxohexyl]-(diaminomethylidene)azanium
SMILESCC(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)N1C[C@@H]([NH3+])C[C@H]1C(=O)N[C@@H](CCCC[NH+]=C(N)N)C(N)=O
InChIInChI=1S/C27H38N8O4/c1-16(36)33-22(13-17-9-10-18-6-2-3-7-19(18)12-17)26(39)35-15-20(28)14-23(35)25(38)34-21(24(29)37)8-4-5-11-32-27(30)31/h2-3,6-7,9-10,12,20-23H,4-5,8,11,13-15,28H2,1H3,(H2,29,37)(H,33,36)(H,34,38)(H4,30,31,32)/p+2/t20-,21-,22-,23-/m0/s1
InChIKeyCPAQAHYCVPBFIQ-MLCQCVOFSA-P
MW540.67 g/mol
LogP-3.41
Rot. Bonds12

About [(5S)-5-[[(2S,4S)-1-[(2S)-2-acetamido-3-naphthalen-2-ylpropanoyl]-4-azaniumylpyrrolidine-2-carbonyl]amino]-6-amino-6-oxohexyl]-(diaminomethylidene)azanium

[(5S)-5-[[(2S,4S)-1-[(2S)-2-acetamido-3-naphthalen-2-ylpropanoyl]-4-azaniumylpyrrolidine-2-carbonyl]amino]-6-amino-6-oxohexyl]-(diaminomethylidene)azanium (PubChem CID 156664156) has the molecular formula C27H40N8O4+2 and a molecular weight of 540.67 g/mol. Its IUPAC name is [(5S)-5-[[(2S,4S)-1-[(2S)-2-acetamido-3-naphthalen-2-ylpropanoyl]-4-azaniumylpyrrolidine-2-carbonyl]amino]-6-amino-6-oxohexyl]-(diaminomethylidene)azanium.

Molecular Properties

Compound Name[(5S)-5-[[(2S,4S)-1-[(2S)-2-acetamido-3-naphthalen-2-ylpropanoyl]-4-azaniumylpyrrolidine-2-carbonyl]amino]-6-amino-6-oxohexyl]-(diaminomethylidene)azanium
PubChem CID156664156
Molecular FormulaC27H40N8O4+2
Molecular Weight540.67 g/mol
Exact Mass540.32
IUPAC Name[(5S)-5-[[(2S,4S)-1-[(2S)-2-acetamido-3-naphthalen-2-ylpropanoyl]-4-azaniumylpyrrolidine-2-carbonyl]amino]-6-amino-6-oxohexyl]-(diaminomethylidene)azanium
SMILESCC(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)N1C[C@@H]([NH3+])C[C@H]1C(=O)N[C@@H](CCCC[NH+]=C(N)N)C(N)=O
InChIInChI=1S/C27H38N8O4/c1-16(36)33-22(13-17-9-10-18-6-2-3-7-19(18)12-17)26(39)35-15-20(28)14-23(35)25(38)34-21(24(29)37)8-4-5-11-32-27(30)31/h2-3,6-7,9-10,12,20-23H,4-5,8,11,13-15,28H2,1H3,(H2,29,37)(H,33,36)(H,34,38)(H4,30,31,32)/p+2/t20-,21-,22-,23-/m0/s1
InChIKeyCPAQAHYCVPBFIQ-MLCQCVOFSA-P
XLogP-3.41
TPSA215.25 Ų
H-Bond Donors7
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.67
LogP ≤ 5-3.41
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 104

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'}

Analyze [(5S)-5-[[(2S,4S)-1-[(2S)-2-acetamido-3-naphthalen-2-ylpropanoyl]-4-azaniumylpyrrolidine-2-carbonyl]amino]-6-amino-6-oxohexyl]-(diaminomethylidene)azanium with MolForge

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Related Compounds

(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-acetamido-3-naphthalen-2-ylpropanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-6-aminohexanamide
CID 164614909
methyl (4S)-4-amino-5-[(2S)-2-[[(2S)-1-[[(2S)-1-amino-5-(carbamoylamino)-1-oxopentan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamoyl]piperidin-1-yl]-5-oxopentanoate
CID 146018354
(2S)-2,6-diacetamido-N-[(2S)-1-[[(2S)-1-amino-3-naphthalen-2-yl-1-oxopropan-2-yl]amino]-6-(ethanethioylamino)-1-oxohexan-2-yl]hexanamide
CID 122186874
(2S,4R)-1-[(2S)-2-acetamido-2-cyclobutylacetyl]-N-[(2R)-1-amino-1-oxo-3-(4-phenylphenyl)propan-2-yl]-4-hydroxypyrrolidine-2-carboxamide
CID 177375028
(4S)-5-[(2S)-2-[[(2S)-1-[[(2S)-1-amino-5-(carbamoylamino)-1-oxopentan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamoyl]piperidin-1-yl]-4-[(2-chloroacetyl)amino]-5-oxopentanoic acid
CID 146018378
(4R)-4-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-3-sulfanylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]-6-aminohexanoyl]amino]-4-carboxybutanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-[[(2R)-1-[[(2S)-1-amino-5-carbamimidamido-1-oxopentan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid
CID 175821992
(4S)-5-[(2S)-2-[[(2S)-1-[[(2S)-1-amino-5-(carbamoylamino)-1-oxopentan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamoyl]piperidin-1-yl]-4-(oxirane-2-carbonylamino)-5-oxopentanoic acid
CID 153374928
(2S,4R)-1-[(2S)-2-acetamido-2-(1-acetylpiperidin-4-yl)acetyl]-N-[(2R)-1-amino-1-oxo-3-(4-phenylphenyl)propan-2-yl]-4-hydroxypyrrolidine-2-carboxamide
CID 177375049
(2S)-1-[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-acetamido-3-naphthalen-2-ylpropanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]-N-[(2R)-1-amino-1-oxopropan-2-yl]pyrrolidine-2-carboxamide
CID 118718645
butyl (2S)-2-acetamido-3-naphthalen-2-ylpropanoate
CID 102138109
butyl N-[(2R)-1-[(2S)-2-[[(2S)-1-amino-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamoyl]piperidin-1-yl]-3-(hydroxymethylsulfanyl)-1-oxopropan-2-yl]carbamate
CID 71068684
2-[[4-[2-acetamido-3-(4-fluorophenyl)propanoyl]-2-oxo-3-propan-2-ylpiperazin-1-yl]methyl]-3-naphthalen-2-ylpropanamide
CID 91255088

Frequently Asked Questions

What is the IUPAC name of [(5S)-5-[[(2S,4S)-1-[(2S)-2-acetamido-3-naphthalen-2-ylpropanoyl]-4-azaniumylpyrrolidine-2-carbonyl]amino]-6-amino-6-oxohexyl]-(diaminomethylidene)azanium?
The IUPAC name of [(5S)-5-[[(2S,4S)-1-[(2S)-2-acetamido-3-naphthalen-2-ylpropanoyl]-4-azaniumylpyrrolidine-2-carbonyl]amino]-6-amino-6-oxohexyl]-(diaminomethylidene)azanium (CID 156664156) is [(5S)-5-[[(2S,4S)-1-[(2S)-2-acetamido-3-naphthalen-2-ylpropanoyl]-4-azaniumylpyrrolidine-2-carbonyl]amino]-6-amino-6-oxohexyl]-(diaminomethylidene)azanium.
What is the SMILES notation for [(5S)-5-[[(2S,4S)-1-[(2S)-2-acetamido-3-naphthalen-2-ylpropanoyl]-4-azaniumylpyrrolidine-2-carbonyl]amino]-6-amino-6-oxohexyl]-(diaminomethylidene)azanium?
The canonical SMILES for [(5S)-5-[[(2S,4S)-1-[(2S)-2-acetamido-3-naphthalen-2-ylpropanoyl]-4-azaniumylpyrrolidine-2-carbonyl]amino]-6-amino-6-oxohexyl]-(diaminomethylidene)azanium is CC(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)N1C[C@@H]([NH3+])C[C@H]1C(=O)N[C@@H](CCCC[NH+]=C(N)N)C(N)=O.
What is the InChIKey of [(5S)-5-[[(2S,4S)-1-[(2S)-2-acetamido-3-naphthalen-2-ylpropanoyl]-4-azaniumylpyrrolidine-2-carbonyl]amino]-6-amino-6-oxohexyl]-(diaminomethylidene)azanium?
The InChIKey is CPAQAHYCVPBFIQ-MLCQCVOFSA-P. The full InChI is InChI=1S/C27H38N8O4/c1-16(36)33-22(13-17-9-10-18-6-2-3-7-19(18)12-17)26(39)35-15-20(28)14-23(35)25(38)34-21(24(29)37)8-4-5-11-32-27(30)31/h2-3,6-7,9-10,12,20-23H,4-5,8,11,13-15,28H2,1H3,(H2,29,37)(H,33,36)(H,34,38)(H4,30,31,32)/p+2/t20-,21-,22-,23-/m0/s1.
What are the key properties of [(5S)-5-[[(2S,4S)-1-[(2S)-2-acetamido-3-naphthalen-2-ylpropanoyl]-4-azaniumylpyrrolidine-2-carbonyl]amino]-6-amino-6-oxohexyl]-(diaminomethylidene)azanium?
[(5S)-5-[[(2S,4S)-1-[(2S)-2-acetamido-3-naphthalen-2-ylpropanoyl]-4-azaniumylpyrrolidine-2-carbonyl]amino]-6-amino-6-oxohexyl]-(diaminomethylidene)azanium has a molecular weight of 540.67 g/mol, XLogP of -3.41, 12 rotatable bonds, 7 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(5S)-5-[[(2S,4S)-1-[(2S)-2-acetamido-3-naphthalen-2-ylpropanoyl]-4-azaniumylpyrrolidine-2-carbonyl]amino]-6-amino-6-oxohexyl]-(diaminomethylidene)azanium is sourced from PubChem (CID 156664156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).