(3S)-6-[[3-(diaminomethylideneamino)benzoyl]amino]-3-[[4-(3-methylbutoxy)phenyl]carbamoyl]-5-oxohexanoic acid

C26H33N5O6 — CID 153217455

IUPAC(3S)-6-[[3-(diaminomethylideneamino)benzoyl]amino]-3-[[4-(3-methylbutoxy)phenyl]carbamoyl]-5-oxohexanoic acid
SMILESCC(C)CCOc1ccc(NC(=O)[C@H](CC(=O)O)CC(=O)CNC(=O)c2cccc(N=C(N)N)c2)cc1
InChIInChI=1S/C26H33N5O6/c1-16(2)10-11-37-22-8-6-19(7-9-22)30-25(36)18(14-23(33)34)13-21(32)15-29-24(35)17-4-3-5-20(12-17)31-26(27)28/h3-9,12,16,18H,10-11,13-15H2,1-2H3,(H,29,35)(H,30,36)(H,33,34)(H4,27,28,31)/t18-/m0/s1
InChIKeyWMZLSTLYLMANON-SFHVURJKSA-N
MW511.58 g/mol
LogP2.43
Rot. Bonds14

About (3S)-6-[[3-(diaminomethylideneamino)benzoyl]amino]-3-[[4-(3-methylbutoxy)phenyl]carbamoyl]-5-oxohexanoic acid

(3S)-6-[[3-(diaminomethylideneamino)benzoyl]amino]-3-[[4-(3-methylbutoxy)phenyl]carbamoyl]-5-oxohexanoic acid (PubChem CID 153217455) has the molecular formula C26H33N5O6 and a molecular weight of 511.58 g/mol. Its IUPAC name is (3S)-6-[[3-(diaminomethylideneamino)benzoyl]amino]-3-[[4-(3-methylbutoxy)phenyl]carbamoyl]-5-oxohexanoic acid.

Molecular Properties

Compound Name(3S)-6-[[3-(diaminomethylideneamino)benzoyl]amino]-3-[[4-(3-methylbutoxy)phenyl]carbamoyl]-5-oxohexanoic acid
PubChem CID153217455
Molecular FormulaC26H33N5O6
Molecular Weight511.58 g/mol
Exact Mass511.24
IUPAC Name(3S)-6-[[3-(diaminomethylideneamino)benzoyl]amino]-3-[[4-(3-methylbutoxy)phenyl]carbamoyl]-5-oxohexanoic acid
SMILESCC(C)CCOc1ccc(NC(=O)[C@H](CC(=O)O)CC(=O)CNC(=O)c2cccc(N=C(N)N)c2)cc1
InChIInChI=1S/C26H33N5O6/c1-16(2)10-11-37-22-8-6-19(7-9-22)30-25(36)18(14-23(33)34)13-21(32)15-29-24(35)17-4-3-5-20(12-17)31-26(27)28/h3-9,12,16,18H,10-11,13-15H2,1-2H3,(H,29,35)(H,30,36)(H,33,34)(H4,27,28,31)/t18-/m0/s1
InChIKeyWMZLSTLYLMANON-SFHVURJKSA-N
XLogP2.43
TPSA186.20 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.58
LogP ≤ 52.43
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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

3-[4-[[3-(diaminomethylideneamino)benzoyl]amino]phenyl]butanoic acid
CID 21191400
2-[[3-(diaminomethylideneamino)benzoyl]amino]acetic acid
CID 22608274
3-(3-methylbutoxy)-N-[4-(2-phenoxyethoxy)phenyl]benzamide
CID 4981775
3-[4-[[3-(diaminomethylideneamino)benzoyl]amino]phenoxy]-3-phenylpropanoic acid
CID 22268590
3-[[2-[[3-(diaminomethylideneamino)benzoyl]amino]acetyl]amino]-4-hydroxy-5-methylhexanoic acid
CID 20745219
3-(3-methylbutoxy)-N-(4-phenoxyphenyl)benzamide
CID 4981650
3-methyl-N-[4-(3-methylbutoxy)phenyl]benzamide
CID 4949751
(3S)-3-[[2-[[3-(diaminomethylideneamino)benzoyl]amino]acetyl]amino]-4-hydroxybutanoic acid
CID 56629115
3-chloro-N-[4-(3-methylbutoxy)phenyl]benzamide
CID 4949868
3-(3-methylbutoxy)-N-(4-propoxyphenyl)benzamide
CID 4981769
3-[4-[[3-(diaminomethylideneamino)benzoyl]amino]phenyl]-2-methylpropanoic acid
CID 70069599
3-[[2-[[3-(diaminomethylideneamino)benzoyl]amino]acetyl]amino]-3-(2-sulfanylphenyl)propanoic acid
CID 22608570

Frequently Asked Questions

What is the IUPAC name of (3S)-6-[[3-(diaminomethylideneamino)benzoyl]amino]-3-[[4-(3-methylbutoxy)phenyl]carbamoyl]-5-oxohexanoic acid?
The IUPAC name of (3S)-6-[[3-(diaminomethylideneamino)benzoyl]amino]-3-[[4-(3-methylbutoxy)phenyl]carbamoyl]-5-oxohexanoic acid (CID 153217455) is (3S)-6-[[3-(diaminomethylideneamino)benzoyl]amino]-3-[[4-(3-methylbutoxy)phenyl]carbamoyl]-5-oxohexanoic acid.
What is the SMILES notation for (3S)-6-[[3-(diaminomethylideneamino)benzoyl]amino]-3-[[4-(3-methylbutoxy)phenyl]carbamoyl]-5-oxohexanoic acid?
The canonical SMILES for (3S)-6-[[3-(diaminomethylideneamino)benzoyl]amino]-3-[[4-(3-methylbutoxy)phenyl]carbamoyl]-5-oxohexanoic acid is CC(C)CCOc1ccc(NC(=O)[C@H](CC(=O)O)CC(=O)CNC(=O)c2cccc(N=C(N)N)c2)cc1.
What is the InChIKey of (3S)-6-[[3-(diaminomethylideneamino)benzoyl]amino]-3-[[4-(3-methylbutoxy)phenyl]carbamoyl]-5-oxohexanoic acid?
The InChIKey is WMZLSTLYLMANON-SFHVURJKSA-N. The full InChI is InChI=1S/C26H33N5O6/c1-16(2)10-11-37-22-8-6-19(7-9-22)30-25(36)18(14-23(33)34)13-21(32)15-29-24(35)17-4-3-5-20(12-17)31-26(27)28/h3-9,12,16,18H,10-11,13-15H2,1-2H3,(H,29,35)(H,30,36)(H,33,34)(H4,27,28,31)/t18-/m0/s1.
What are the key properties of (3S)-6-[[3-(diaminomethylideneamino)benzoyl]amino]-3-[[4-(3-methylbutoxy)phenyl]carbamoyl]-5-oxohexanoic acid?
(3S)-6-[[3-(diaminomethylideneamino)benzoyl]amino]-3-[[4-(3-methylbutoxy)phenyl]carbamoyl]-5-oxohexanoic acid has a molecular weight of 511.58 g/mol, XLogP of 2.43, 14 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-6-[[3-(diaminomethylideneamino)benzoyl]amino]-3-[[4-(3-methylbutoxy)phenyl]carbamoyl]-5-oxohexanoic acid is sourced from PubChem (CID 153217455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).