(3S)-1-[(2S)-2-[[(2S)-1-amino-2-(4,4-dimethylhept-6-enoylamino)-3-methylbutylidene]amino]propanoyl]diazinane-3-carboxylic acid

C22H39N5O4 — CID 163700718

IUPAC(3S)-1-[(2S)-2-[[(2S)-1-amino-2-(4,4-dimethylhept-6-enoylamino)-3-methylbutylidene]amino]propanoyl]diazinane-3-carboxylic acid
SMILESC=CCC(C)(C)CCC(=O)N[C@H](/C(N)=N/[C@@H](C)C(=O)N1CCC[C@@H](C(=O)O)N1)C(C)C
InChIInChI=1S/C22H39N5O4/c1-7-11-22(5,6)12-10-17(28)25-18(14(2)3)19(23)24-15(4)20(29)27-13-8-9-16(26-27)21(30)31/h7,14-16,18,26H,1,8-13H2,2-6H3,(H2,23,24)(H,25,28)(H,30,31)/t15-,16-,18-/m0/s1
InChIKeyKATAXUKVLLQRKG-BQFCYCMXSA-N
MW437.59 g/mol
LogP1.84
Rot. Bonds11

About (3S)-1-[(2S)-2-[[(2S)-1-amino-2-(4,4-dimethylhept-6-enoylamino)-3-methylbutylidene]amino]propanoyl]diazinane-3-carboxylic acid

(3S)-1-[(2S)-2-[[(2S)-1-amino-2-(4,4-dimethylhept-6-enoylamino)-3-methylbutylidene]amino]propanoyl]diazinane-3-carboxylic acid (PubChem CID 163700718) has the molecular formula C22H39N5O4 and a molecular weight of 437.59 g/mol. Its IUPAC name is (3S)-1-[(2S)-2-[[(2S)-1-amino-2-(4,4-dimethylhept-6-enoylamino)-3-methylbutylidene]amino]propanoyl]diazinane-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-1-[(2S)-2-[[(2S)-1-amino-2-(4,4-dimethylhept-6-enoylamino)-3-methylbutylidene]amino]propanoyl]diazinane-3-carboxylic acid
PubChem CID163700718
Molecular FormulaC22H39N5O4
Molecular Weight437.59 g/mol
Exact Mass437.30
IUPAC Name(3S)-1-[(2S)-2-[[(2S)-1-amino-2-(4,4-dimethylhept-6-enoylamino)-3-methylbutylidene]amino]propanoyl]diazinane-3-carboxylic acid
SMILESC=CCC(C)(C)CCC(=O)N[C@H](/C(N)=N/[C@@H](C)C(=O)N1CCC[C@@H](C(=O)O)N1)C(C)C
InChIInChI=1S/C22H39N5O4/c1-7-11-22(5,6)12-10-17(28)25-18(14(2)3)19(23)24-15(4)20(29)27-13-8-9-16(26-27)21(30)31/h7,14-16,18,26H,1,8-13H2,2-6H3,(H2,23,24)(H,25,28)(H,30,31)/t15-,16-,18-/m0/s1
InChIKeyKATAXUKVLLQRKG-BQFCYCMXSA-N
XLogP1.84
TPSA137.12 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.59
LogP ≤ 51.84
H-Bond Donors ≤ 54
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': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-[2-[[2-(4,4-dimethylhept-6-enoylamino)-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylic acid
CID 123709747
1-[2-[(2-ethyl-3-methylbutanoyl)amino]propanoyl]diazinane-3-carboxylic acid
CID 123928346
1-[2-[[(2S)-2-[4-(7-ethylnaphthalen-2-yl)butanoylamino]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylic acid
CID 163415440
1-[2-[[2-[[(E)-2-ethylpent-3-enoyl]amino]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylic acid
CID 163557595
2,2,2-trichloroethyl 1-[(2S)-2-[[(2S)-2-[[(E)-4-[2-[(1R)-1-acetyloxyethyl]quinolin-7-yl]-2,2-dimethylbut-3-enoyl]amino]-1-amino-3-methylbutylidene]amino]propanoyl]diazinane-3-carboxylate
CID 163847698
N-(1-amino-1-hydroxyimino-3-methylbutan-2-yl)-4,4-dimethylpentanamide
CID 114212897
2,2,2-trichloroethyl 1-[2-[[3-methyl-2-(prop-2-enylsulfonylamino)butanoyl]amino]propanoyl]diazinane-3-carboxylate
CID 123190537
1-[2-[[2-[[2-[4-[3-(1-hydroxyethyl)phenyl]phenoxy]acetyl]amino]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylic acid
CID 123393415
(3S)-1-[(2S)-3-(3-hydroxyphenyl)-2-[[(2S)-2-[[(2R,3R)-3-methoxy-2-methylhept-6-enoyl]amino]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylic acid
CID 67958041
(3S)-1-[(2S)-2-[[(2S)-2-[[4-[2-[(1R)-1-hydroxyethyl]quinolin-7-yl]-2,2-dimethylbut-3-enoyl]amino]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylic acid
CID 123150615
2,2,2-trichloroethyl (3S)-1-[(2S)-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]propanoyl]diazinane-3-carboxylate
CID 86706028
methyl 1-[2-[[5-[(2-methylpropan-2-yl)oxy]-5-oxo-2-propan-2-ylpentanoyl]amino]propanoyl]diazinane-3-carboxylate
CID 123693599

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[(2S)-2-[[(2S)-1-amino-2-(4,4-dimethylhept-6-enoylamino)-3-methylbutylidene]amino]propanoyl]diazinane-3-carboxylic acid?
The IUPAC name of (3S)-1-[(2S)-2-[[(2S)-1-amino-2-(4,4-dimethylhept-6-enoylamino)-3-methylbutylidene]amino]propanoyl]diazinane-3-carboxylic acid (CID 163700718) is (3S)-1-[(2S)-2-[[(2S)-1-amino-2-(4,4-dimethylhept-6-enoylamino)-3-methylbutylidene]amino]propanoyl]diazinane-3-carboxylic acid.
What is the SMILES notation for (3S)-1-[(2S)-2-[[(2S)-1-amino-2-(4,4-dimethylhept-6-enoylamino)-3-methylbutylidene]amino]propanoyl]diazinane-3-carboxylic acid?
The canonical SMILES for (3S)-1-[(2S)-2-[[(2S)-1-amino-2-(4,4-dimethylhept-6-enoylamino)-3-methylbutylidene]amino]propanoyl]diazinane-3-carboxylic acid is C=CCC(C)(C)CCC(=O)N[C@H](/C(N)=N/[C@@H](C)C(=O)N1CCC[C@@H](C(=O)O)N1)C(C)C.
What is the InChIKey of (3S)-1-[(2S)-2-[[(2S)-1-amino-2-(4,4-dimethylhept-6-enoylamino)-3-methylbutylidene]amino]propanoyl]diazinane-3-carboxylic acid?
The InChIKey is KATAXUKVLLQRKG-BQFCYCMXSA-N. The full InChI is InChI=1S/C22H39N5O4/c1-7-11-22(5,6)12-10-17(28)25-18(14(2)3)19(23)24-15(4)20(29)27-13-8-9-16(26-27)21(30)31/h7,14-16,18,26H,1,8-13H2,2-6H3,(H2,23,24)(H,25,28)(H,30,31)/t15-,16-,18-/m0/s1.
What are the key properties of (3S)-1-[(2S)-2-[[(2S)-1-amino-2-(4,4-dimethylhept-6-enoylamino)-3-methylbutylidene]amino]propanoyl]diazinane-3-carboxylic acid?
(3S)-1-[(2S)-2-[[(2S)-1-amino-2-(4,4-dimethylhept-6-enoylamino)-3-methylbutylidene]amino]propanoyl]diazinane-3-carboxylic acid has a molecular weight of 437.59 g/mol, XLogP of 1.84, 11 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[(2S)-2-[[(2S)-1-amino-2-(4,4-dimethylhept-6-enoylamino)-3-methylbutylidene]amino]propanoyl]diazinane-3-carboxylic acid is sourced from PubChem (CID 163700718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).