(3S)-4-amino-3-[[[4-(diaminomethylideneamino)cyclohexanecarbonyl]amino]carbamoylamino]-4-oxobutanoic acid

C13H23N7O5 — CID 10406035

IUPAC(3S)-4-amino-3-[[[4-(diaminomethylideneamino)cyclohexanecarbonyl]amino]carbamoylamino]-4-oxobutanoic acid
SMILESNC(=O)[C@H](CC(=O)O)NC(=O)NNC(=O)C1CCC(N=C(N)N)CC1
InChIInChI=1S/C13H23N7O5/c14-10(23)8(5-9(21)22)18-13(25)20-19-11(24)6-1-3-7(4-2-6)17-12(15)16/h6-8H,1-5H2,(H2,14,23)(H,19,24)(H,21,22)(H4,15,16,17)(H2,18,20,25)/t6?,7?,8-/m0/s1
InChIKeyMVZADKOTKQGWBY-RRQHEKLDSA-N
MW357.37 g/mol
LogP-2.52
Rot. Bonds6

About (3S)-4-amino-3-[[[4-(diaminomethylideneamino)cyclohexanecarbonyl]amino]carbamoylamino]-4-oxobutanoic acid

(3S)-4-amino-3-[[[4-(diaminomethylideneamino)cyclohexanecarbonyl]amino]carbamoylamino]-4-oxobutanoic acid (PubChem CID 10406035) has the molecular formula C13H23N7O5 and a molecular weight of 357.37 g/mol. Its IUPAC name is (3S)-4-amino-3-[[[4-(diaminomethylideneamino)cyclohexanecarbonyl]amino]carbamoylamino]-4-oxobutanoic acid.

Molecular Properties

Compound Name(3S)-4-amino-3-[[[4-(diaminomethylideneamino)cyclohexanecarbonyl]amino]carbamoylamino]-4-oxobutanoic acid
PubChem CID10406035
Molecular FormulaC13H23N7O5
Molecular Weight357.37 g/mol
Exact Mass357.18
IUPAC Name(3S)-4-amino-3-[[[4-(diaminomethylideneamino)cyclohexanecarbonyl]amino]carbamoylamino]-4-oxobutanoic acid
SMILESNC(=O)[C@H](CC(=O)O)NC(=O)NNC(=O)C1CCC(N=C(N)N)CC1
InChIInChI=1S/C13H23N7O5/c14-10(23)8(5-9(21)22)18-13(25)20-19-11(24)6-1-3-7(4-2-6)17-12(15)16/h6-8H,1-5H2,(H2,14,23)(H,19,24)(H,21,22)(H4,15,16,17)(H2,18,20,25)/t6?,7?,8-/m0/s1
InChIKeyMVZADKOTKQGWBY-RRQHEKLDSA-N
XLogP-2.52
TPSA215.02 Ų
H-Bond Donors7
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500357.37
LogP ≤ 5-2.52
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S)-4-amino-3-[[[4-(diaminomethylideneamino)cyclohexanecarbonyl]amino]carbamoylamino]-4-oxobutanoic acid?
The IUPAC name of (3S)-4-amino-3-[[[4-(diaminomethylideneamino)cyclohexanecarbonyl]amino]carbamoylamino]-4-oxobutanoic acid (CID 10406035) is (3S)-4-amino-3-[[[4-(diaminomethylideneamino)cyclohexanecarbonyl]amino]carbamoylamino]-4-oxobutanoic acid.
What is the SMILES notation for (3S)-4-amino-3-[[[4-(diaminomethylideneamino)cyclohexanecarbonyl]amino]carbamoylamino]-4-oxobutanoic acid?
The canonical SMILES for (3S)-4-amino-3-[[[4-(diaminomethylideneamino)cyclohexanecarbonyl]amino]carbamoylamino]-4-oxobutanoic acid is NC(=O)[C@H](CC(=O)O)NC(=O)NNC(=O)C1CCC(N=C(N)N)CC1.
What is the InChIKey of (3S)-4-amino-3-[[[4-(diaminomethylideneamino)cyclohexanecarbonyl]amino]carbamoylamino]-4-oxobutanoic acid?
The InChIKey is MVZADKOTKQGWBY-RRQHEKLDSA-N. The full InChI is InChI=1S/C13H23N7O5/c14-10(23)8(5-9(21)22)18-13(25)20-19-11(24)6-1-3-7(4-2-6)17-12(15)16/h6-8H,1-5H2,(H2,14,23)(H,19,24)(H,21,22)(H4,15,16,17)(H2,18,20,25)/t6?,7?,8-/m0/s1.
What are the key properties of (3S)-4-amino-3-[[[4-(diaminomethylideneamino)cyclohexanecarbonyl]amino]carbamoylamino]-4-oxobutanoic acid?
(3S)-4-amino-3-[[[4-(diaminomethylideneamino)cyclohexanecarbonyl]amino]carbamoylamino]-4-oxobutanoic acid has a molecular weight of 357.37 g/mol, XLogP of -2.52, 6 rotatable bonds, 7 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-amino-3-[[[4-(diaminomethylideneamino)cyclohexanecarbonyl]amino]carbamoylamino]-4-oxobutanoic acid is sourced from PubChem (CID 10406035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).