(3S)-1-[2-[[(2S)-2-amino-3-methylbutanoyl]amino]propanimidoyl]-N-[(1R)-1-(3-ethenylphenyl)ethyl]diazinane-3-carboxamide

C23H36N6O2 — CID 163840540

IUPAC(3S)-1-[2-[[(2S)-2-amino-3-methylbutanoyl]amino]propanimidoyl]-N-[(1R)-1-(3-ethenylphenyl)ethyl]diazinane-3-carboxamide
SMILES[H]/N=C(\C(C)NC(=O)[C@@H](N)C(C)C)N1CCC[C@@H](C(=O)N[C@H](C)c2cccc(C=C)c2)N1
InChIInChI=1S/C23H36N6O2/c1-6-17-9-7-10-18(13-17)15(4)26-22(30)19-11-8-12-29(28-19)21(25)16(5)27-23(31)20(24)14(2)3/h6-7,9-10,13-16,19-20,25,28H,1,8,11-12,24H2,2-5H3,(H,26,30)(H,27,31)/b25-21+/t15-,16?,19+,20+/m1/s1
InChIKeyOLPIOUMSKRFPQE-MMKROPKOSA-N
MW428.58 g/mol
LogP1.94
Rot. Bonds8

About (3S)-1-[2-[[(2S)-2-amino-3-methylbutanoyl]amino]propanimidoyl]-N-[(1R)-1-(3-ethenylphenyl)ethyl]diazinane-3-carboxamide

(3S)-1-[2-[[(2S)-2-amino-3-methylbutanoyl]amino]propanimidoyl]-N-[(1R)-1-(3-ethenylphenyl)ethyl]diazinane-3-carboxamide (PubChem CID 163840540) has the molecular formula C23H36N6O2 and a molecular weight of 428.58 g/mol. Its IUPAC name is (3S)-1-[2-[[(2S)-2-amino-3-methylbutanoyl]amino]propanimidoyl]-N-[(1R)-1-(3-ethenylphenyl)ethyl]diazinane-3-carboxamide.

Molecular Properties

Compound Name(3S)-1-[2-[[(2S)-2-amino-3-methylbutanoyl]amino]propanimidoyl]-N-[(1R)-1-(3-ethenylphenyl)ethyl]diazinane-3-carboxamide
PubChem CID163840540
Molecular FormulaC23H36N6O2
Molecular Weight428.58 g/mol
Exact Mass428.29
IUPAC Name(3S)-1-[2-[[(2S)-2-amino-3-methylbutanoyl]amino]propanimidoyl]-N-[(1R)-1-(3-ethenylphenyl)ethyl]diazinane-3-carboxamide
SMILES[H]/N=C(\C(C)NC(=O)[C@@H](N)C(C)C)N1CCC[C@@H](C(=O)N[C@H](C)c2cccc(C=C)c2)N1
InChIInChI=1S/C23H36N6O2/c1-6-17-9-7-10-18(13-17)15(4)26-22(30)19-11-8-12-29(28-19)21(25)16(5)27-23(31)20(24)14(2)3/h6-7,9-10,13-16,19-20,25,28H,1,8,11-12,24H2,2-5H3,(H,26,30)(H,27,31)/b25-21+/t15-,16?,19+,20+/m1/s1
InChIKeyOLPIOUMSKRFPQE-MMKROPKOSA-N
XLogP1.94
TPSA123.34 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.58
LogP ≤ 51.94
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(3S)-1-[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]propanoyl]-N-[(1R)-1-(3-hydroxyphenyl)-2-methylpropyl]diazinane-3-carboxamide
CID 126629921
(1R)-1-(3-ethenylphenyl)ethanamine;(3S)-N-[(1R)-1-(3-ethenylphenyl)ethyl]-1-[(2S)-2-[[(2S)-2-[[(2R,3R)-3-hydroxy-2-methylhept-6-enoyl]amino]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxamide;methane;2,2,2-trichloroethyl (3S)-1-[(2S)-2-[[(2S)-2-[[(2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-methylhept-6-enoyl]amino]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylate;hydrochloride
CID 161254051
(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
[1-[[1-[3-[1-(3-ethenylisoquinolin-6-yl)ethylcarbamoyl]diazinan-1-yl]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl] 3-methoxy-2-methylhex-4-enoate
CID 123289830
N-[1-(7-ethenyl-6-methylnaphthalen-2-yl)ethyl]-1-[2-[[2-[(3-methoxy-2-methylhex-4-enoyl)amino]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxamide
CID 123738393
ethyl (3S)-1-[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylate
CID 134185293
2-methylpropyl 1-[2-[(2-amino-3-methylbutanoyl)amino]propanoyl]diazinane-3-carboxylate
CID 123165659
(2S)-2-amino-N-[1-(3-hydroxyphenyl)ethyl]-3-methylbutanamide
CID 61153949
(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
[(1R)-1-(7-ethenylquinolin-2-yl)ethyl] (3S)-1-[(2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylate
CID 126629937
(2S)-N-[(1R)-1-(3-methylphenyl)ethyl]pyrrolidine-2-carboxamide
CID 81360819
1-(2-aminopropanoyl)-N-[1-(7-bromoquinolin-2-yl)ethyl]diazinane-3-carboxamide
CID 123235030

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[2-[[(2S)-2-amino-3-methylbutanoyl]amino]propanimidoyl]-N-[(1R)-1-(3-ethenylphenyl)ethyl]diazinane-3-carboxamide?
The IUPAC name of (3S)-1-[2-[[(2S)-2-amino-3-methylbutanoyl]amino]propanimidoyl]-N-[(1R)-1-(3-ethenylphenyl)ethyl]diazinane-3-carboxamide (CID 163840540) is (3S)-1-[2-[[(2S)-2-amino-3-methylbutanoyl]amino]propanimidoyl]-N-[(1R)-1-(3-ethenylphenyl)ethyl]diazinane-3-carboxamide.
What is the SMILES notation for (3S)-1-[2-[[(2S)-2-amino-3-methylbutanoyl]amino]propanimidoyl]-N-[(1R)-1-(3-ethenylphenyl)ethyl]diazinane-3-carboxamide?
The canonical SMILES for (3S)-1-[2-[[(2S)-2-amino-3-methylbutanoyl]amino]propanimidoyl]-N-[(1R)-1-(3-ethenylphenyl)ethyl]diazinane-3-carboxamide is [H]/N=C(\C(C)NC(=O)[C@@H](N)C(C)C)N1CCC[C@@H](C(=O)N[C@H](C)c2cccc(C=C)c2)N1.
What is the InChIKey of (3S)-1-[2-[[(2S)-2-amino-3-methylbutanoyl]amino]propanimidoyl]-N-[(1R)-1-(3-ethenylphenyl)ethyl]diazinane-3-carboxamide?
The InChIKey is OLPIOUMSKRFPQE-MMKROPKOSA-N. The full InChI is InChI=1S/C23H36N6O2/c1-6-17-9-7-10-18(13-17)15(4)26-22(30)19-11-8-12-29(28-19)21(25)16(5)27-23(31)20(24)14(2)3/h6-7,9-10,13-16,19-20,25,28H,1,8,11-12,24H2,2-5H3,(H,26,30)(H,27,31)/b25-21+/t15-,16?,19+,20+/m1/s1.
What are the key properties of (3S)-1-[2-[[(2S)-2-amino-3-methylbutanoyl]amino]propanimidoyl]-N-[(1R)-1-(3-ethenylphenyl)ethyl]diazinane-3-carboxamide?
(3S)-1-[2-[[(2S)-2-amino-3-methylbutanoyl]amino]propanimidoyl]-N-[(1R)-1-(3-ethenylphenyl)ethyl]diazinane-3-carboxamide has a molecular weight of 428.58 g/mol, XLogP of 1.94, 8 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[2-[[(2S)-2-amino-3-methylbutanoyl]amino]propanimidoyl]-N-[(1R)-1-(3-ethenylphenyl)ethyl]diazinane-3-carboxamide is sourced from PubChem (CID 163840540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).