(3S)-1-[(2S)-2-[[(2S)-2-hydroxy-3-methylbutanoyl]amino]propanoyl]-N-[(2R,4Z,6E)-3-iminonona-4,6,8-trien-2-yl]diazinane-3-carboxamide

C22H35N5O4 — CID 130196074

IUPAC(3S)-1-[(2S)-2-[[(2S)-2-hydroxy-3-methylbutanoyl]amino]propanoyl]-N-[(2R,4Z,6E)-3-iminonona-4,6,8-trien-2-yl]diazinane-3-carboxamide
SMILES[H]/N=C(\C=C/C=C/C=C)[C@@H](C)NC(=O)[C@@H]1CCCN(C(=O)[C@H](C)NC(=O)[C@@H](O)C(C)C)N1
InChIInChI=1S/C22H35N5O4/c1-6-7-8-9-11-17(23)15(4)24-20(29)18-12-10-13-27(26-18)22(31)16(5)25-21(30)19(28)14(2)3/h6-9,11,14-16,18-19,23,26,28H,1,10,12-13H2,2-5H3,(H,24,29)(H,25,30)/b8-7+,11-9-,23-17+/t15-,16+,18+,19+/m1/s1
InChIKeyZSZXLESWNTTYDM-IMWLFUJESA-N
MW433.55 g/mol
LogP0.83
Rot. Bonds10

About (3S)-1-[(2S)-2-[[(2S)-2-hydroxy-3-methylbutanoyl]amino]propanoyl]-N-[(2R,4Z,6E)-3-iminonona-4,6,8-trien-2-yl]diazinane-3-carboxamide

(3S)-1-[(2S)-2-[[(2S)-2-hydroxy-3-methylbutanoyl]amino]propanoyl]-N-[(2R,4Z,6E)-3-iminonona-4,6,8-trien-2-yl]diazinane-3-carboxamide (PubChem CID 130196074) has the molecular formula C22H35N5O4 and a molecular weight of 433.55 g/mol. Its IUPAC name is (3S)-1-[(2S)-2-[[(2S)-2-hydroxy-3-methylbutanoyl]amino]propanoyl]-N-[(2R,4Z,6E)-3-iminonona-4,6,8-trien-2-yl]diazinane-3-carboxamide.

Molecular Properties

Compound Name(3S)-1-[(2S)-2-[[(2S)-2-hydroxy-3-methylbutanoyl]amino]propanoyl]-N-[(2R,4Z,6E)-3-iminonona-4,6,8-trien-2-yl]diazinane-3-carboxamide
PubChem CID130196074
Molecular FormulaC22H35N5O4
Molecular Weight433.55 g/mol
Exact Mass433.27
IUPAC Name(3S)-1-[(2S)-2-[[(2S)-2-hydroxy-3-methylbutanoyl]amino]propanoyl]-N-[(2R,4Z,6E)-3-iminonona-4,6,8-trien-2-yl]diazinane-3-carboxamide
SMILES[H]/N=C(\C=C/C=C/C=C)[C@@H](C)NC(=O)[C@@H]1CCCN(C(=O)[C@H](C)NC(=O)[C@@H](O)C(C)C)N1
InChIInChI=1S/C22H35N5O4/c1-6-7-8-9-11-17(23)15(4)24-20(29)18-12-10-13-27(26-18)22(31)16(5)25-21(30)19(28)14(2)3/h6-9,11,14-16,18-19,23,26,28H,1,10,12-13H2,2-5H3,(H,24,29)(H,25,30)/b8-7+,11-9-,23-17+/t15-,16+,18+,19+/m1/s1
InChIKeyZSZXLESWNTTYDM-IMWLFUJESA-N
XLogP0.83
TPSA134.62 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.55
LogP ≤ 50.83
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

methyl (3S)-1-[(2S)-2-[[(2S)-2-hydroxy-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylate
CID 163607557
(3S)-1-[(2S)-2-[[(2S)-2-cyclopropyl-2-hydroxyacetyl]amino]propanoyl]-N-methyldiazinane-3-carboxamide
CID 146244894
[(2S)-3-methyl-1-[[(2S)-1-[(3S)-3-(methylcarbamoyl)diazinan-1-yl]-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl] but-3-enoate
CID 134235219
2,2,2-trichloroethyl 1-[(2S)-2-[[(2S)-2-hydroxy-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylate
CID 122448940
(2S)-N-[(2S)-1-[(3S)-3-[[(7-bromoquinolin-2-yl)-methylamino]carbamoyl]diazinan-1-yl]-1-oxopropan-2-yl]-2-hydroxy-3-methylbutanamide
CID 170386968
(E)-4-[2-[(1R)-1-[[(3S)-1-[2-[(2-hydroxy-3-methylbutanoyl)amino]propanoyl]diazinane-3-carbonyl]amino]ethyl]quinolin-7-yl]-2,2-dimethylbut-3-enoic acid
CID 163645019
methyl (E)-4-[2-[(1R)-1-[[(3S)-1-[(2S)-2-[[(2S)-2-hydroxy-3-methylbutanoyl]amino]propanoyl]diazinane-3-carbonyl]amino]ethyl]quinolin-7-yl]-2,2-dimethylbut-3-enoate
CID 118175674
1-[2-[(2-ethyl-3-methylbutanoyl)amino]propanoyl]diazinane-3-carboxylic acid
CID 123928346
hept-6-enoic acid;2,2,2-trichloroethyl (3S)-1-[(2S)-2-[[(2S)-2-hept-6-enoyloxy-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylate;2,2,2-trichloroethyl (3S)-1-[(2S)-2-[[(2S)-2-hydroxy-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylate
CID 157133147
(3S)-1-[2-[[(2S)-2-amino-3-methylbutanoyl]amino]propanimidoyl]-N-[(1R)-1-(3-ethenylphenyl)ethyl]diazinane-3-carboxamide
CID 163840540
(3S)-1-[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]propanoyl]-N-[(1R)-1-(3-hydroxyphenyl)-2-methylpropyl]diazinane-3-carboxamide
CID 126629921
ethyl (3S)-1-[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylate
CID 134185293

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[(2S)-2-[[(2S)-2-hydroxy-3-methylbutanoyl]amino]propanoyl]-N-[(2R,4Z,6E)-3-iminonona-4,6,8-trien-2-yl]diazinane-3-carboxamide?
The IUPAC name of (3S)-1-[(2S)-2-[[(2S)-2-hydroxy-3-methylbutanoyl]amino]propanoyl]-N-[(2R,4Z,6E)-3-iminonona-4,6,8-trien-2-yl]diazinane-3-carboxamide (CID 130196074) is (3S)-1-[(2S)-2-[[(2S)-2-hydroxy-3-methylbutanoyl]amino]propanoyl]-N-[(2R,4Z,6E)-3-iminonona-4,6,8-trien-2-yl]diazinane-3-carboxamide.
What is the SMILES notation for (3S)-1-[(2S)-2-[[(2S)-2-hydroxy-3-methylbutanoyl]amino]propanoyl]-N-[(2R,4Z,6E)-3-iminonona-4,6,8-trien-2-yl]diazinane-3-carboxamide?
The canonical SMILES for (3S)-1-[(2S)-2-[[(2S)-2-hydroxy-3-methylbutanoyl]amino]propanoyl]-N-[(2R,4Z,6E)-3-iminonona-4,6,8-trien-2-yl]diazinane-3-carboxamide is [H]/N=C(\C=C/C=C/C=C)[C@@H](C)NC(=O)[C@@H]1CCCN(C(=O)[C@H](C)NC(=O)[C@@H](O)C(C)C)N1.
What is the InChIKey of (3S)-1-[(2S)-2-[[(2S)-2-hydroxy-3-methylbutanoyl]amino]propanoyl]-N-[(2R,4Z,6E)-3-iminonona-4,6,8-trien-2-yl]diazinane-3-carboxamide?
The InChIKey is ZSZXLESWNTTYDM-IMWLFUJESA-N. The full InChI is InChI=1S/C22H35N5O4/c1-6-7-8-9-11-17(23)15(4)24-20(29)18-12-10-13-27(26-18)22(31)16(5)25-21(30)19(28)14(2)3/h6-9,11,14-16,18-19,23,26,28H,1,10,12-13H2,2-5H3,(H,24,29)(H,25,30)/b8-7+,11-9-,23-17+/t15-,16+,18+,19+/m1/s1.
What are the key properties of (3S)-1-[(2S)-2-[[(2S)-2-hydroxy-3-methylbutanoyl]amino]propanoyl]-N-[(2R,4Z,6E)-3-iminonona-4,6,8-trien-2-yl]diazinane-3-carboxamide?
(3S)-1-[(2S)-2-[[(2S)-2-hydroxy-3-methylbutanoyl]amino]propanoyl]-N-[(2R,4Z,6E)-3-iminonona-4,6,8-trien-2-yl]diazinane-3-carboxamide has a molecular weight of 433.55 g/mol, XLogP of 0.83, 10 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[(2S)-2-[[(2S)-2-hydroxy-3-methylbutanoyl]amino]propanoyl]-N-[(2R,4Z,6E)-3-iminonona-4,6,8-trien-2-yl]diazinane-3-carboxamide is sourced from PubChem (CID 130196074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).