(2R,5R)-4-[(2R,5S)-5-butyl-6-oxopiperazine-2-carbonyl]-5-[3-(diaminomethylideneamino)propyl]-N-octyl-6-oxopiperidine-2-carboxamide

C27H49N7O4 — CID 59008357

IUPAC(2R,5R)-4-[(2R,5S)-5-butyl-6-oxopiperazine-2-carbonyl]-5-[3-(diaminomethylideneamino)propyl]-N-octyl-6-oxopiperidine-2-carboxamide
SMILESCCCCCCCCNC(=O)[C@H]1CC(C(=O)[C@H]2CN[C@@H](CCCC)C(=O)N2)[C@@H](CCCN=C(N)N)C(=O)N1
InChIInChI=1S/C27H49N7O4/c1-3-5-7-8-9-10-14-30-25(37)21-16-19(18(24(36)33-21)12-11-15-31-27(28)29)23(35)22-17-32-20(13-6-4-2)26(38)34-22/h18-22,32H,3-17H2,1-2H3,(H,30,37)(H,33,36)(H,34,38)(H4,28,29,31)/t18-,19?,20+,21-,22-/m1/s1
InChIKeyYWDSBJUMBPPVAD-JMSZQJPUSA-N
MW535.73 g/mol
LogP0.85
Rot. Bonds17

About (2R,5R)-4-[(2R,5S)-5-butyl-6-oxopiperazine-2-carbonyl]-5-[3-(diaminomethylideneamino)propyl]-N-octyl-6-oxopiperidine-2-carboxamide

(2R,5R)-4-[(2R,5S)-5-butyl-6-oxopiperazine-2-carbonyl]-5-[3-(diaminomethylideneamino)propyl]-N-octyl-6-oxopiperidine-2-carboxamide (PubChem CID 59008357) has the molecular formula C27H49N7O4 and a molecular weight of 535.73 g/mol. Its IUPAC name is (2R,5R)-4-[(2R,5S)-5-butyl-6-oxopiperazine-2-carbonyl]-5-[3-(diaminomethylideneamino)propyl]-N-octyl-6-oxopiperidine-2-carboxamide.

Molecular Properties

Compound Name(2R,5R)-4-[(2R,5S)-5-butyl-6-oxopiperazine-2-carbonyl]-5-[3-(diaminomethylideneamino)propyl]-N-octyl-6-oxopiperidine-2-carboxamide
PubChem CID59008357
Molecular FormulaC27H49N7O4
Molecular Weight535.73 g/mol
Exact Mass535.38
IUPAC Name(2R,5R)-4-[(2R,5S)-5-butyl-6-oxopiperazine-2-carbonyl]-5-[3-(diaminomethylideneamino)propyl]-N-octyl-6-oxopiperidine-2-carboxamide
SMILESCCCCCCCCNC(=O)[C@H]1CC(C(=O)[C@H]2CN[C@@H](CCCC)C(=O)N2)[C@@H](CCCN=C(N)N)C(=O)N1
InChIInChI=1S/C27H49N7O4/c1-3-5-7-8-9-10-14-30-25(37)21-16-19(18(24(36)33-21)12-11-15-31-27(28)29)23(35)22-17-32-20(13-6-4-2)26(38)34-22/h18-22,32H,3-17H2,1-2H3,(H,30,37)(H,33,36)(H,34,38)(H4,28,29,31)/t18-,19?,20+,21-,22-/m1/s1
InChIKeyYWDSBJUMBPPVAD-JMSZQJPUSA-N
XLogP0.85
TPSA180.80 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.73
LogP ≤ 50.85
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

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 (2R,5R)-4-[(2R,5S)-5-butyl-6-oxopiperazine-2-carbonyl]-5-[3-(diaminomethylideneamino)propyl]-N-octyl-6-oxopiperidine-2-carboxamide with MolForge

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Related Compounds

(2S,5S)-5-[3-(diaminomethylideneamino)propyl]-6-oxopiperazine-2-carboxylic acid
CID 24897325
(2R,5S)-4-cyclopropyl-5-[3-(diaminomethylideneamino)propyl]-N-[6-(methylamino)hexyl]-6-oxopiperazine-2-carboxamide
CID 58488853
[[N'-[3-[5-(cyclobutylcarbamoyl)-3-oxopiperazin-2-yl]propyl]carbamimidoyl]amino]-iodolead
CID 143552689
4-hydroxy-N-octylpyrrolidine-2-carboxamide
CID 113337253
2-[3-[3,6-dioxo-5-(2-oxopropyl)piperazin-2-yl]propyl]guanidine
CID 10038719
(3S)-3-amino-N-decyl-2-oxoazepane-4-carboxamide
CID 154298627
N-[5-(diaminomethylideneamino)pentyl]docosanamide
CID 135363931
N-octyl-2-azabicyclo[3.1.0]hexane-3-carboxamide
CID 162459721
N-[2-[(N'-hexylcarbamimidoyl)amino]ethyl]cyclopropanecarboxamide
CID 111030516
2-[[amino-(hexylamino)methylidene]amino]-N-ethylacetamide;hydroiodide
CID 111032059
(5S,14R,17S)-5-[3-(diaminomethylideneamino)propyl]-3,6,9,12,15,19-hexaoxo-14-(sulfanylmethyl)-1,4,7,10,13,16-hexazacyclononadecane-17-carboxylic acid
CID 71767680
N-[4-[(5S,8S,11S)-8-[3-(diaminomethylideneamino)propyl]-3,6,9,17-tetraoxo-11-(2,2,2-trifluoroacetyl)-1-oxa-4,7,10,16-tetrazacyclooctadec-5-yl]butyl]cyclopropanecarboxamide
CID 73057207

Frequently Asked Questions

What is the IUPAC name of (2R,5R)-4-[(2R,5S)-5-butyl-6-oxopiperazine-2-carbonyl]-5-[3-(diaminomethylideneamino)propyl]-N-octyl-6-oxopiperidine-2-carboxamide?
The IUPAC name of (2R,5R)-4-[(2R,5S)-5-butyl-6-oxopiperazine-2-carbonyl]-5-[3-(diaminomethylideneamino)propyl]-N-octyl-6-oxopiperidine-2-carboxamide (CID 59008357) is (2R,5R)-4-[(2R,5S)-5-butyl-6-oxopiperazine-2-carbonyl]-5-[3-(diaminomethylideneamino)propyl]-N-octyl-6-oxopiperidine-2-carboxamide.
What is the SMILES notation for (2R,5R)-4-[(2R,5S)-5-butyl-6-oxopiperazine-2-carbonyl]-5-[3-(diaminomethylideneamino)propyl]-N-octyl-6-oxopiperidine-2-carboxamide?
The canonical SMILES for (2R,5R)-4-[(2R,5S)-5-butyl-6-oxopiperazine-2-carbonyl]-5-[3-(diaminomethylideneamino)propyl]-N-octyl-6-oxopiperidine-2-carboxamide is CCCCCCCCNC(=O)[C@H]1CC(C(=O)[C@H]2CN[C@@H](CCCC)C(=O)N2)[C@@H](CCCN=C(N)N)C(=O)N1.
What is the InChIKey of (2R,5R)-4-[(2R,5S)-5-butyl-6-oxopiperazine-2-carbonyl]-5-[3-(diaminomethylideneamino)propyl]-N-octyl-6-oxopiperidine-2-carboxamide?
The InChIKey is YWDSBJUMBPPVAD-JMSZQJPUSA-N. The full InChI is InChI=1S/C27H49N7O4/c1-3-5-7-8-9-10-14-30-25(37)21-16-19(18(24(36)33-21)12-11-15-31-27(28)29)23(35)22-17-32-20(13-6-4-2)26(38)34-22/h18-22,32H,3-17H2,1-2H3,(H,30,37)(H,33,36)(H,34,38)(H4,28,29,31)/t18-,19?,20+,21-,22-/m1/s1.
What are the key properties of (2R,5R)-4-[(2R,5S)-5-butyl-6-oxopiperazine-2-carbonyl]-5-[3-(diaminomethylideneamino)propyl]-N-octyl-6-oxopiperidine-2-carboxamide?
(2R,5R)-4-[(2R,5S)-5-butyl-6-oxopiperazine-2-carbonyl]-5-[3-(diaminomethylideneamino)propyl]-N-octyl-6-oxopiperidine-2-carboxamide has a molecular weight of 535.73 g/mol, XLogP of 0.85, 17 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5R)-4-[(2R,5S)-5-butyl-6-oxopiperazine-2-carbonyl]-5-[3-(diaminomethylideneamino)propyl]-N-octyl-6-oxopiperidine-2-carboxamide is sourced from PubChem (CID 59008357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).