4-[(4S,5S)-4-hydroxy-5-(4-methyl-1,4-diazepan-1-yl)azepan-1-yl]-4-oxobutanoic acid

C16H29N3O4 — CID 110128324

IUPAC4-[(4S,5S)-4-hydroxy-5-(4-methyl-1,4-diazepan-1-yl)azepan-1-yl]-4-oxobutanoic acid
SMILESCN1CCCN([C@H]2CCN(C(=O)CCC(=O)O)CC[C@@H]2O)CC1
InChIInChI=1S/C16H29N3O4/c1-17-7-2-8-18(12-11-17)13-5-9-19(10-6-14(13)20)15(21)3-4-16(22)23/h13-14,20H,2-12H2,1H3,(H,22,23)/t13-,14-/m0/s1
InChIKeyWCJARURIKUBQRH-KBPBESRZSA-N
MW327.43 g/mol
LogP-0.16
Rot. Bonds4

About 4-[(4S,5S)-4-hydroxy-5-(4-methyl-1,4-diazepan-1-yl)azepan-1-yl]-4-oxobutanoic acid

4-[(4S,5S)-4-hydroxy-5-(4-methyl-1,4-diazepan-1-yl)azepan-1-yl]-4-oxobutanoic acid (PubChem CID 110128324) has the molecular formula C16H29N3O4 and a molecular weight of 327.43 g/mol. Its IUPAC name is 4-[(4S,5S)-4-hydroxy-5-(4-methyl-1,4-diazepan-1-yl)azepan-1-yl]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[(4S,5S)-4-hydroxy-5-(4-methyl-1,4-diazepan-1-yl)azepan-1-yl]-4-oxobutanoic acid
PubChem CID110128324
Molecular FormulaC16H29N3O4
Molecular Weight327.43 g/mol
Exact Mass327.22
IUPAC Name4-[(4S,5S)-4-hydroxy-5-(4-methyl-1,4-diazepan-1-yl)azepan-1-yl]-4-oxobutanoic acid
SMILESCN1CCCN([C@H]2CCN(C(=O)CCC(=O)O)CC[C@@H]2O)CC1
InChIInChI=1S/C16H29N3O4/c1-17-7-2-8-18(12-11-17)13-5-9-19(10-6-14(13)20)15(21)3-4-16(22)23/h13-14,20H,2-12H2,1H3,(H,22,23)/t13-,14-/m0/s1
InChIKeyWCJARURIKUBQRH-KBPBESRZSA-N
XLogP-0.16
TPSA84.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.43
LogP ≤ 5-0.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 4-[(4S,5S)-4-hydroxy-5-(4-methyl-1,4-diazepan-1-yl)azepan-1-yl]-4-oxobutanoic acid with MolForge

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Launch Full Analysis

Related Compounds

2-cyclopentyl-1-[(4S,5S)-4-hydroxy-5-(4-methylpiperazin-1-yl)azepan-1-yl]ethanone
CID 110128388
[(4S,5S)-4-hydroxy-5-(4-methyl-1,4-diazepan-1-yl)azepan-1-yl]-phenylmethanone
CID 110128311
[(4S,5S)-4-hydroxy-5-(4-methyl-1,4-diazepan-1-yl)azepan-1-yl]-(2-methylphenyl)methanone
CID 110128339
1-[(4S,5S)-4-hydroxy-5-(4-methylpiperazin-1-yl)azepan-1-yl]-3-pyridin-3-ylpropan-1-one
CID 110128461
6-(4-methyl-1,4-diazepan-1-yl)-6-oxohexanoic acid
CID 43447207
cis-(1S,2R)-2-(4-methylpiperazin-1-yl)cyclohexan-1-ol
CID 129365578
trans-(1R,2R)-2-(4-methylpiperazin-1-yl)cyclohexan-1-ol
CID 13447994
4-(4-cyclopropylpiperazin-1-yl)-4-oxobutanoic acid
CID 4742011
4-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)-4-oxobutanoic acid
CID 81196833
1-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]butan-1-one
CID 54447693
4-[(3R,4S)-4-hydroxy-3-propylpiperidin-1-yl]-4-oxobutanoic acid
CID 129497980
3-[(3R,4S)-4-(4-methylpiperazin-1-yl)-1-[4-(1H-pyrazol-4-yl)butanoyl]piperidin-3-yl]propanoic acid
CID 72865859

Frequently Asked Questions

What is the IUPAC name of 4-[(4S,5S)-4-hydroxy-5-(4-methyl-1,4-diazepan-1-yl)azepan-1-yl]-4-oxobutanoic acid?
The IUPAC name of 4-[(4S,5S)-4-hydroxy-5-(4-methyl-1,4-diazepan-1-yl)azepan-1-yl]-4-oxobutanoic acid (CID 110128324) is 4-[(4S,5S)-4-hydroxy-5-(4-methyl-1,4-diazepan-1-yl)azepan-1-yl]-4-oxobutanoic acid.
What is the SMILES notation for 4-[(4S,5S)-4-hydroxy-5-(4-methyl-1,4-diazepan-1-yl)azepan-1-yl]-4-oxobutanoic acid?
The canonical SMILES for 4-[(4S,5S)-4-hydroxy-5-(4-methyl-1,4-diazepan-1-yl)azepan-1-yl]-4-oxobutanoic acid is CN1CCCN([C@H]2CCN(C(=O)CCC(=O)O)CC[C@@H]2O)CC1.
What is the InChIKey of 4-[(4S,5S)-4-hydroxy-5-(4-methyl-1,4-diazepan-1-yl)azepan-1-yl]-4-oxobutanoic acid?
The InChIKey is WCJARURIKUBQRH-KBPBESRZSA-N. The full InChI is InChI=1S/C16H29N3O4/c1-17-7-2-8-18(12-11-17)13-5-9-19(10-6-14(13)20)15(21)3-4-16(22)23/h13-14,20H,2-12H2,1H3,(H,22,23)/t13-,14-/m0/s1.
What are the key properties of 4-[(4S,5S)-4-hydroxy-5-(4-methyl-1,4-diazepan-1-yl)azepan-1-yl]-4-oxobutanoic acid?
4-[(4S,5S)-4-hydroxy-5-(4-methyl-1,4-diazepan-1-yl)azepan-1-yl]-4-oxobutanoic acid has a molecular weight of 327.43 g/mol, XLogP of -0.16, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4S,5S)-4-hydroxy-5-(4-methyl-1,4-diazepan-1-yl)azepan-1-yl]-4-oxobutanoic acid is sourced from PubChem (CID 110128324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).