(2R,5S)-4-cyclopropyl-5-[3-(diaminomethylideneamino)propyl]-N-[6-(methylamino)hexyl]-6-oxopiperazine-2-carboxamide

C19H37N7O2 — CID 58488853

IUPAC(2R,5S)-4-cyclopropyl-5-[3-(diaminomethylideneamino)propyl]-N-[6-(methylamino)hexyl]-6-oxopiperazine-2-carboxamide
SMILESCNCCCCCCNC(=O)[C@H]1CN(C2CC2)[C@@H](CCCN=C(N)N)C(=O)N1
InChIInChI=1S/C19H37N7O2/c1-22-10-4-2-3-5-11-23-17(27)15-13-26(14-8-9-14)16(18(28)25-15)7-6-12-24-19(20)21/h14-16,22H,2-13H2,1H3,(H,23,27)(H,25,28)(H4,20,21,24)/t15-,16+/m1/s1
InChIKeyZXROAHKKPYAKDE-CVEARBPZSA-N
MW395.55 g/mol
LogP-0.73
Rot. Bonds13

About (2R,5S)-4-cyclopropyl-5-[3-(diaminomethylideneamino)propyl]-N-[6-(methylamino)hexyl]-6-oxopiperazine-2-carboxamide

(2R,5S)-4-cyclopropyl-5-[3-(diaminomethylideneamino)propyl]-N-[6-(methylamino)hexyl]-6-oxopiperazine-2-carboxamide (PubChem CID 58488853) has the molecular formula C19H37N7O2 and a molecular weight of 395.55 g/mol. Its IUPAC name is (2R,5S)-4-cyclopropyl-5-[3-(diaminomethylideneamino)propyl]-N-[6-(methylamino)hexyl]-6-oxopiperazine-2-carboxamide.

Molecular Properties

Compound Name(2R,5S)-4-cyclopropyl-5-[3-(diaminomethylideneamino)propyl]-N-[6-(methylamino)hexyl]-6-oxopiperazine-2-carboxamide
PubChem CID58488853
Molecular FormulaC19H37N7O2
Molecular Weight395.55 g/mol
Exact Mass395.30
IUPAC Name(2R,5S)-4-cyclopropyl-5-[3-(diaminomethylideneamino)propyl]-N-[6-(methylamino)hexyl]-6-oxopiperazine-2-carboxamide
SMILESCNCCCCCCNC(=O)[C@H]1CN(C2CC2)[C@@H](CCCN=C(N)N)C(=O)N1
InChIInChI=1S/C19H37N7O2/c1-22-10-4-2-3-5-11-23-17(27)15-13-26(14-8-9-14)16(18(28)25-15)7-6-12-24-19(20)21/h14-16,22H,2-13H2,1H3,(H,23,27)(H,25,28)(H4,20,21,24)/t15-,16+/m1/s1
InChIKeyZXROAHKKPYAKDE-CVEARBPZSA-N
XLogP-0.73
TPSA137.87 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.55
LogP ≤ 5-0.73
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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'}

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Frequently Asked Questions

What is the IUPAC name of (2R,5S)-4-cyclopropyl-5-[3-(diaminomethylideneamino)propyl]-N-[6-(methylamino)hexyl]-6-oxopiperazine-2-carboxamide?
The IUPAC name of (2R,5S)-4-cyclopropyl-5-[3-(diaminomethylideneamino)propyl]-N-[6-(methylamino)hexyl]-6-oxopiperazine-2-carboxamide (CID 58488853) is (2R,5S)-4-cyclopropyl-5-[3-(diaminomethylideneamino)propyl]-N-[6-(methylamino)hexyl]-6-oxopiperazine-2-carboxamide.
What is the SMILES notation for (2R,5S)-4-cyclopropyl-5-[3-(diaminomethylideneamino)propyl]-N-[6-(methylamino)hexyl]-6-oxopiperazine-2-carboxamide?
The canonical SMILES for (2R,5S)-4-cyclopropyl-5-[3-(diaminomethylideneamino)propyl]-N-[6-(methylamino)hexyl]-6-oxopiperazine-2-carboxamide is CNCCCCCCNC(=O)[C@H]1CN(C2CC2)[C@@H](CCCN=C(N)N)C(=O)N1.
What is the InChIKey of (2R,5S)-4-cyclopropyl-5-[3-(diaminomethylideneamino)propyl]-N-[6-(methylamino)hexyl]-6-oxopiperazine-2-carboxamide?
The InChIKey is ZXROAHKKPYAKDE-CVEARBPZSA-N. The full InChI is InChI=1S/C19H37N7O2/c1-22-10-4-2-3-5-11-23-17(27)15-13-26(14-8-9-14)16(18(28)25-15)7-6-12-24-19(20)21/h14-16,22H,2-13H2,1H3,(H,23,27)(H,25,28)(H4,20,21,24)/t15-,16+/m1/s1.
What are the key properties of (2R,5S)-4-cyclopropyl-5-[3-(diaminomethylideneamino)propyl]-N-[6-(methylamino)hexyl]-6-oxopiperazine-2-carboxamide?
(2R,5S)-4-cyclopropyl-5-[3-(diaminomethylideneamino)propyl]-N-[6-(methylamino)hexyl]-6-oxopiperazine-2-carboxamide has a molecular weight of 395.55 g/mol, XLogP of -0.73, 13 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5S)-4-cyclopropyl-5-[3-(diaminomethylideneamino)propyl]-N-[6-(methylamino)hexyl]-6-oxopiperazine-2-carboxamide is sourced from PubChem (CID 58488853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).