(2S)-2-[[3,5-bis[[(1S)-1-carboxy-3-methylbutyl]carbamoyl]cyclohexanecarbonyl]amino]-4-methylpentanoic acid

C27H45N3O9 — CID 132574091

IUPAC(2S)-2-[[3,5-bis[[(1S)-1-carboxy-3-methylbutyl]carbamoyl]cyclohexanecarbonyl]amino]-4-methylpentanoic acid
SMILESCC(C)C[C@H](NC(=O)C1CC(C(=O)N[C@@H](CC(C)C)C(=O)O)CC(C(=O)N[C@@H](CC(C)C)C(=O)O)C1)C(=O)O
InChIInChI=1S/C27H45N3O9/c1-13(2)7-19(25(34)35)28-22(31)16-10-17(23(32)29-20(26(36)37)8-14(3)4)12-18(11-16)24(33)30-21(27(38)39)9-15(5)6/h13-21H,7-12H2,1-6H3,(H,28,31)(H,29,32)(H,30,33)(H,34,35)(H,36,37)(H,38,39)/t16?,17?,18?,19-,20-,21-/m0/s1
InChIKeyFRMMBOHPXWGCAR-AYUYWISESA-N
MW555.67 g/mol
LogP1.87
Rot. Bonds15

About (2S)-2-[[3,5-bis[[(1S)-1-carboxy-3-methylbutyl]carbamoyl]cyclohexanecarbonyl]amino]-4-methylpentanoic acid

(2S)-2-[[3,5-bis[[(1S)-1-carboxy-3-methylbutyl]carbamoyl]cyclohexanecarbonyl]amino]-4-methylpentanoic acid (PubChem CID 132574091) has the molecular formula C27H45N3O9 and a molecular weight of 555.67 g/mol. Its IUPAC name is (2S)-2-[[3,5-bis[[(1S)-1-carboxy-3-methylbutyl]carbamoyl]cyclohexanecarbonyl]amino]-4-methylpentanoic acid.

Molecular Properties

Compound Name(2S)-2-[[3,5-bis[[(1S)-1-carboxy-3-methylbutyl]carbamoyl]cyclohexanecarbonyl]amino]-4-methylpentanoic acid
PubChem CID132574091
Molecular FormulaC27H45N3O9
Molecular Weight555.67 g/mol
Exact Mass555.32
IUPAC Name(2S)-2-[[3,5-bis[[(1S)-1-carboxy-3-methylbutyl]carbamoyl]cyclohexanecarbonyl]amino]-4-methylpentanoic acid
SMILESCC(C)C[C@H](NC(=O)C1CC(C(=O)N[C@@H](CC(C)C)C(=O)O)CC(C(=O)N[C@@H](CC(C)C)C(=O)O)C1)C(=O)O
InChIInChI=1S/C27H45N3O9/c1-13(2)7-19(25(34)35)28-22(31)16-10-17(23(32)29-20(26(36)37)8-14(3)4)12-18(11-16)24(33)30-21(27(38)39)9-15(5)6/h13-21H,7-12H2,1-6H3,(H,28,31)(H,29,32)(H,30,33)(H,34,35)(H,36,37)(H,38,39)/t16?,17?,18?,19-,20-,21-/m0/s1
InChIKeyFRMMBOHPXWGCAR-AYUYWISESA-N
XLogP1.87
TPSA199.20 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.67
LogP ≤ 51.87
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Analyze (2S)-2-[[3,5-bis[[(1S)-1-carboxy-3-methylbutyl]carbamoyl]cyclohexanecarbonyl]amino]-4-methylpentanoic acid with MolForge

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Related Compounds

3-[(1-carboxy-3-methylbutyl)carbamoyl]cyclopentane-1-carboxylic acid
CID 103550597
2-(cyclooctanecarbonylamino)-4-methylpentanoic acid
CID 65018915
(2S)-2-(cycloheptanecarbonylamino)-4-methylpentanoic acid
CID 22872515
(2S)-2-[(3-fluorocyclohexanecarbonyl)amino]-4-methylpentanoic acid
CID 122126117
(2S)-4-methyl-2-[(2-methylpiperidine-4-carbonyl)amino]pentanoic acid
CID 106739654
2-[(3-aminocyclohexanecarbonyl)amino]-4-methylpentanoic acid
CID 63045913
(2R)-2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-4-methylpentanoic acid
CID 79527272
2-[(1,1-dioxothiolane-3-carbonyl)amino]-4-methylpentanoic acid
CID 43353310
2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-4-methylpentanoic acid
CID 79526964
(2R)-2-[(4-tert-butylcyclohexanecarbonyl)amino]-4-methylpentanoic acid
CID 78975872
4-methyl-2-[(2-methyloxane-4-carbonyl)amino]pentanoic acid
CID 120516078
(2R)-4-methyl-2-(tricyclo[3.2.1.02,4]octane-3-carbonylamino)pentanoic acid
CID 103804245

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[3,5-bis[[(1S)-1-carboxy-3-methylbutyl]carbamoyl]cyclohexanecarbonyl]amino]-4-methylpentanoic acid?
The IUPAC name of (2S)-2-[[3,5-bis[[(1S)-1-carboxy-3-methylbutyl]carbamoyl]cyclohexanecarbonyl]amino]-4-methylpentanoic acid (CID 132574091) is (2S)-2-[[3,5-bis[[(1S)-1-carboxy-3-methylbutyl]carbamoyl]cyclohexanecarbonyl]amino]-4-methylpentanoic acid.
What is the SMILES notation for (2S)-2-[[3,5-bis[[(1S)-1-carboxy-3-methylbutyl]carbamoyl]cyclohexanecarbonyl]amino]-4-methylpentanoic acid?
The canonical SMILES for (2S)-2-[[3,5-bis[[(1S)-1-carboxy-3-methylbutyl]carbamoyl]cyclohexanecarbonyl]amino]-4-methylpentanoic acid is CC(C)C[C@H](NC(=O)C1CC(C(=O)N[C@@H](CC(C)C)C(=O)O)CC(C(=O)N[C@@H](CC(C)C)C(=O)O)C1)C(=O)O.
What is the InChIKey of (2S)-2-[[3,5-bis[[(1S)-1-carboxy-3-methylbutyl]carbamoyl]cyclohexanecarbonyl]amino]-4-methylpentanoic acid?
The InChIKey is FRMMBOHPXWGCAR-AYUYWISESA-N. The full InChI is InChI=1S/C27H45N3O9/c1-13(2)7-19(25(34)35)28-22(31)16-10-17(23(32)29-20(26(36)37)8-14(3)4)12-18(11-16)24(33)30-21(27(38)39)9-15(5)6/h13-21H,7-12H2,1-6H3,(H,28,31)(H,29,32)(H,30,33)(H,34,35)(H,36,37)(H,38,39)/t16?,17?,18?,19-,20-,21-/m0/s1.
What are the key properties of (2S)-2-[[3,5-bis[[(1S)-1-carboxy-3-methylbutyl]carbamoyl]cyclohexanecarbonyl]amino]-4-methylpentanoic acid?
(2S)-2-[[3,5-bis[[(1S)-1-carboxy-3-methylbutyl]carbamoyl]cyclohexanecarbonyl]amino]-4-methylpentanoic acid has a molecular weight of 555.67 g/mol, XLogP of 1.87, 15 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[3,5-bis[[(1S)-1-carboxy-3-methylbutyl]carbamoyl]cyclohexanecarbonyl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 132574091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).