(2S,3R)-3-[3-(diaminomethylideneamino)propyl]-1-[4-(4-methylpentanoyl)piperazine-1-carbonyl]-4-oxoazetidine-2-carboxylic acid

C19H32N6O5 — CID 101347288

IUPAC(2S,3R)-3-[3-(diaminomethylideneamino)propyl]-1-[4-(4-methylpentanoyl)piperazine-1-carbonyl]-4-oxoazetidine-2-carboxylic acid
SMILESCC(C)CCC(=O)N1CCN(C(=O)N2C(=O)[C@H](CCCN=C(N)N)[C@H]2C(=O)O)CC1
InChIInChI=1S/C19H32N6O5/c1-12(2)5-6-14(26)23-8-10-24(11-9-23)19(30)25-15(17(28)29)13(16(25)27)4-3-7-22-18(20)21/h12-13,15H,3-11H2,1-2H3,(H,28,29)(H4,20,21,22)/t13-,15+/m1/s1
InChIKeyVELLJVWIUOKDKF-HIFRSBDPSA-N
MW424.50 g/mol
LogP-0.35
Rot. Bonds8

About (2S,3R)-3-[3-(diaminomethylideneamino)propyl]-1-[4-(4-methylpentanoyl)piperazine-1-carbonyl]-4-oxoazetidine-2-carboxylic acid

(2S,3R)-3-[3-(diaminomethylideneamino)propyl]-1-[4-(4-methylpentanoyl)piperazine-1-carbonyl]-4-oxoazetidine-2-carboxylic acid (PubChem CID 101347288) has the molecular formula C19H32N6O5 and a molecular weight of 424.50 g/mol. Its IUPAC name is (2S,3R)-3-[3-(diaminomethylideneamino)propyl]-1-[4-(4-methylpentanoyl)piperazine-1-carbonyl]-4-oxoazetidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3R)-3-[3-(diaminomethylideneamino)propyl]-1-[4-(4-methylpentanoyl)piperazine-1-carbonyl]-4-oxoazetidine-2-carboxylic acid
PubChem CID101347288
Molecular FormulaC19H32N6O5
Molecular Weight424.50 g/mol
Exact Mass424.24
IUPAC Name(2S,3R)-3-[3-(diaminomethylideneamino)propyl]-1-[4-(4-methylpentanoyl)piperazine-1-carbonyl]-4-oxoazetidine-2-carboxylic acid
SMILESCC(C)CCC(=O)N1CCN(C(=O)N2C(=O)[C@H](CCCN=C(N)N)[C@H]2C(=O)O)CC1
InChIInChI=1S/C19H32N6O5/c1-12(2)5-6-14(26)23-8-10-24(11-9-23)19(30)25-15(17(28)29)13(16(25)27)4-3-7-22-18(20)21/h12-13,15H,3-11H2,1-2H3,(H,28,29)(H4,20,21,22)/t13-,15+/m1/s1
InChIKeyVELLJVWIUOKDKF-HIFRSBDPSA-N
XLogP-0.35
TPSA162.63 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.50
LogP ≤ 5-0.35
H-Bond Donors ≤ 53
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 (2S,3R)-3-[3-(diaminomethylideneamino)propyl]-1-[4-(4-methylpentanoyl)piperazine-1-carbonyl]-4-oxoazetidine-2-carboxylic acid?
The IUPAC name of (2S,3R)-3-[3-(diaminomethylideneamino)propyl]-1-[4-(4-methylpentanoyl)piperazine-1-carbonyl]-4-oxoazetidine-2-carboxylic acid (CID 101347288) is (2S,3R)-3-[3-(diaminomethylideneamino)propyl]-1-[4-(4-methylpentanoyl)piperazine-1-carbonyl]-4-oxoazetidine-2-carboxylic acid.
What is the SMILES notation for (2S,3R)-3-[3-(diaminomethylideneamino)propyl]-1-[4-(4-methylpentanoyl)piperazine-1-carbonyl]-4-oxoazetidine-2-carboxylic acid?
The canonical SMILES for (2S,3R)-3-[3-(diaminomethylideneamino)propyl]-1-[4-(4-methylpentanoyl)piperazine-1-carbonyl]-4-oxoazetidine-2-carboxylic acid is CC(C)CCC(=O)N1CCN(C(=O)N2C(=O)[C@H](CCCN=C(N)N)[C@H]2C(=O)O)CC1.
What is the InChIKey of (2S,3R)-3-[3-(diaminomethylideneamino)propyl]-1-[4-(4-methylpentanoyl)piperazine-1-carbonyl]-4-oxoazetidine-2-carboxylic acid?
The InChIKey is VELLJVWIUOKDKF-HIFRSBDPSA-N. The full InChI is InChI=1S/C19H32N6O5/c1-12(2)5-6-14(26)23-8-10-24(11-9-23)19(30)25-15(17(28)29)13(16(25)27)4-3-7-22-18(20)21/h12-13,15H,3-11H2,1-2H3,(H,28,29)(H4,20,21,22)/t13-,15+/m1/s1.
What are the key properties of (2S,3R)-3-[3-(diaminomethylideneamino)propyl]-1-[4-(4-methylpentanoyl)piperazine-1-carbonyl]-4-oxoazetidine-2-carboxylic acid?
(2S,3R)-3-[3-(diaminomethylideneamino)propyl]-1-[4-(4-methylpentanoyl)piperazine-1-carbonyl]-4-oxoazetidine-2-carboxylic acid has a molecular weight of 424.50 g/mol, XLogP of -0.35, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-3-[3-(diaminomethylideneamino)propyl]-1-[4-(4-methylpentanoyl)piperazine-1-carbonyl]-4-oxoazetidine-2-carboxylic acid is sourced from PubChem (CID 101347288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).