(3S)-7-amino-3-[[(2S)-1-[(2R)-2-(carboxymethylamino)-3-cyclohexylpropanoyl]azetidine-2-carbonyl]amino]-2-oxoheptanoic acid

C22H36N4O7 — CID 10939595

IUPAC(3S)-7-amino-3-[[(2S)-1-[(2R)-2-(carboxymethylamino)-3-cyclohexylpropanoyl]azetidine-2-carbonyl]amino]-2-oxoheptanoic acid
SMILESNCCCC[C@H](NC(=O)[C@@H]1CCN1C(=O)[C@@H](CC1CCCCC1)NCC(=O)O)C(=O)C(=O)O
InChIInChI=1S/C22H36N4O7/c23-10-5-4-8-15(19(29)22(32)33)25-20(30)17-9-11-26(17)21(31)16(24-13-18(27)28)12-14-6-2-1-3-7-14/h14-17,24H,1-13,23H2,(H,25,30)(H,27,28)(H,32,33)/t15-,16+,17-/m0/s1
InChIKeySSNYJNZYMNRYCK-BBWFWOEESA-N
MW468.55 g/mol
LogP-0.13
Rot. Bonds14

About (3S)-7-amino-3-[[(2S)-1-[(2R)-2-(carboxymethylamino)-3-cyclohexylpropanoyl]azetidine-2-carbonyl]amino]-2-oxoheptanoic acid

(3S)-7-amino-3-[[(2S)-1-[(2R)-2-(carboxymethylamino)-3-cyclohexylpropanoyl]azetidine-2-carbonyl]amino]-2-oxoheptanoic acid (PubChem CID 10939595) has the molecular formula C22H36N4O7 and a molecular weight of 468.55 g/mol. Its IUPAC name is (3S)-7-amino-3-[[(2S)-1-[(2R)-2-(carboxymethylamino)-3-cyclohexylpropanoyl]azetidine-2-carbonyl]amino]-2-oxoheptanoic acid.

Molecular Properties

Compound Name(3S)-7-amino-3-[[(2S)-1-[(2R)-2-(carboxymethylamino)-3-cyclohexylpropanoyl]azetidine-2-carbonyl]amino]-2-oxoheptanoic acid
PubChem CID10939595
Molecular FormulaC22H36N4O7
Molecular Weight468.55 g/mol
Exact Mass468.26
IUPAC Name(3S)-7-amino-3-[[(2S)-1-[(2R)-2-(carboxymethylamino)-3-cyclohexylpropanoyl]azetidine-2-carbonyl]amino]-2-oxoheptanoic acid
SMILESNCCCC[C@H](NC(=O)[C@@H]1CCN1C(=O)[C@@H](CC1CCCCC1)NCC(=O)O)C(=O)C(=O)O
InChIInChI=1S/C22H36N4O7/c23-10-5-4-8-15(19(29)22(32)33)25-20(30)17-9-11-26(17)21(31)16(24-13-18(27)28)12-14-6-2-1-3-7-14/h14-17,24H,1-13,23H2,(H,25,30)(H,27,28)(H,32,33)/t15-,16+,17-/m0/s1
InChIKeySSNYJNZYMNRYCK-BBWFWOEESA-N
XLogP-0.13
TPSA179.13 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.55
LogP ≤ 5-0.13
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

(2S)-6-amino-2-[[(2S)-3-cyclohexyl-2-[[(2S)-2,6-diaminohexanoyl]amino]propanoyl]amino]hexanoic acid
CID 444447
7-Amino-3-{[1-(2-amino-3-cyclohexyl-propionyl)-pyrrolidine-2-carbonyl]-amino}-2-oxo-heptanoic acid
CID 10862803
7-Amino-3-({1-[2-(carboxymethyl-amino)-3-cyclohexyl-propionyl]-pyrrolidine-2-carbonyl}-amino)-2-oxo-heptanoic acid
CID 10885344
7-Amino-3-(2-{[2-(carboxymethyl-amino)-3-cyclohexyl-propionyl]-cyclopentyl-amino}-acetylamino)-2-oxo-heptanoic acid
CID 11049487
7-Amino-3-({1-[2-(carboxymethyl-amino)-3-cyclohexyl-propionyl]-piperidine-2-carbonyl}-amino)-2-oxo-heptanoic acid
CID 11813042
7-Amino-3-({1-[2-(carboxymethyl-amino)-3-cyclohexyl-propionyl]-3,3-dimethyl-pyrrolidine-2-carbonyl}-amino)-2-oxo-heptanoic acid
CID 10929318
H-D-Leu-Leu-Cha-OH
CID 68535322
(3S)-7-(carboxymethylamino)-7-cyclohexyl-3-[[2-[ethyl(4-piperidin-4-ylbutanoyl)amino]acetyl]amino]-4-oxoheptanoic acid
CID 69899778
2-[[2-[(3-Amino-2-oxohexanoyl)amino]acetyl]amino]-2-cyclohexylacetic acid
CID 70316081
(2S)-2-[[2-[(3-amino-2-oxohexanoyl)amino]acetyl]amino]-2-cyclohexylacetic acid
CID 117742447
(2S)-6-amino-2-[[(2S)-2-[(2-aminoacetyl)-deuterioamino]-3-(1-deuteriocyclohexyl)propanoyl]amino]hexanoic acid
CID 140126881
3-[[1-(2-Cyclohexylacetyl)piperidine-2-carbonyl]amino]-5-ethyl-2-oxoheptanoic acid;ethane;propane
CID 142110169

Frequently Asked Questions

What is the IUPAC name of (3S)-7-amino-3-[[(2S)-1-[(2R)-2-(carboxymethylamino)-3-cyclohexylpropanoyl]azetidine-2-carbonyl]amino]-2-oxoheptanoic acid?
The IUPAC name of (3S)-7-amino-3-[[(2S)-1-[(2R)-2-(carboxymethylamino)-3-cyclohexylpropanoyl]azetidine-2-carbonyl]amino]-2-oxoheptanoic acid (CID 10939595) is (3S)-7-amino-3-[[(2S)-1-[(2R)-2-(carboxymethylamino)-3-cyclohexylpropanoyl]azetidine-2-carbonyl]amino]-2-oxoheptanoic acid.
What is the SMILES notation for (3S)-7-amino-3-[[(2S)-1-[(2R)-2-(carboxymethylamino)-3-cyclohexylpropanoyl]azetidine-2-carbonyl]amino]-2-oxoheptanoic acid?
The canonical SMILES for (3S)-7-amino-3-[[(2S)-1-[(2R)-2-(carboxymethylamino)-3-cyclohexylpropanoyl]azetidine-2-carbonyl]amino]-2-oxoheptanoic acid is NCCCC[C@H](NC(=O)[C@@H]1CCN1C(=O)[C@@H](CC1CCCCC1)NCC(=O)O)C(=O)C(=O)O.
What is the InChIKey of (3S)-7-amino-3-[[(2S)-1-[(2R)-2-(carboxymethylamino)-3-cyclohexylpropanoyl]azetidine-2-carbonyl]amino]-2-oxoheptanoic acid?
The InChIKey is SSNYJNZYMNRYCK-BBWFWOEESA-N. The full InChI is InChI=1S/C22H36N4O7/c23-10-5-4-8-15(19(29)22(32)33)25-20(30)17-9-11-26(17)21(31)16(24-13-18(27)28)12-14-6-2-1-3-7-14/h14-17,24H,1-13,23H2,(H,25,30)(H,27,28)(H,32,33)/t15-,16+,17-/m0/s1.
What are the key properties of (3S)-7-amino-3-[[(2S)-1-[(2R)-2-(carboxymethylamino)-3-cyclohexylpropanoyl]azetidine-2-carbonyl]amino]-2-oxoheptanoic acid?
(3S)-7-amino-3-[[(2S)-1-[(2R)-2-(carboxymethylamino)-3-cyclohexylpropanoyl]azetidine-2-carbonyl]amino]-2-oxoheptanoic acid has a molecular weight of 468.55 g/mol, XLogP of -0.13, 14 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-7-amino-3-[[(2S)-1-[(2R)-2-(carboxymethylamino)-3-cyclohexylpropanoyl]azetidine-2-carbonyl]amino]-2-oxoheptanoic acid is sourced from PubChem (CID 10939595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).