(4S)-5-(hexylamino)-5-oxo-4-[(9-oxofluorene-2-carbonyl)amino]pentanoic acid

C25H28N2O5 — CID 68703753

IUPAC(4S)-5-(hexylamino)-5-oxo-4-[(9-oxofluorene-2-carbonyl)amino]pentanoic acid
SMILESCCCCCCNC(=O)[C@H](CCC(=O)O)NC(=O)c1ccc2c(c1)C(=O)c1ccccc1-2
InChIInChI=1S/C25H28N2O5/c1-2-3-4-7-14-26-25(32)21(12-13-22(28)29)27-24(31)16-10-11-18-17-8-5-6-9-19(17)23(30)20(18)15-16/h5-6,8-11,15,21H,2-4,7,12-14H2,1H3,(H,26,32)(H,27,31)(H,28,29)/t21-/m0/s1
InChIKeyKBQCHFWWWOAUKP-NRFANRHFSA-N
MW436.51 g/mol
LogP3.56
Rot. Bonds11

About (4S)-5-(hexylamino)-5-oxo-4-[(9-oxofluorene-2-carbonyl)amino]pentanoic acid

(4S)-5-(hexylamino)-5-oxo-4-[(9-oxofluorene-2-carbonyl)amino]pentanoic acid (PubChem CID 68703753) has the molecular formula C25H28N2O5 and a molecular weight of 436.51 g/mol. Its IUPAC name is (4S)-5-(hexylamino)-5-oxo-4-[(9-oxofluorene-2-carbonyl)amino]pentanoic acid.

Molecular Properties

Compound Name(4S)-5-(hexylamino)-5-oxo-4-[(9-oxofluorene-2-carbonyl)amino]pentanoic acid
PubChem CID68703753
Molecular FormulaC25H28N2O5
Molecular Weight436.51 g/mol
Exact Mass436.20
IUPAC Name(4S)-5-(hexylamino)-5-oxo-4-[(9-oxofluorene-2-carbonyl)amino]pentanoic acid
SMILESCCCCCCNC(=O)[C@H](CCC(=O)O)NC(=O)c1ccc2c(c1)C(=O)c1ccccc1-2
InChIInChI=1S/C25H28N2O5/c1-2-3-4-7-14-26-25(32)21(12-13-22(28)29)27-24(31)16-10-11-18-17-8-5-6-9-19(17)23(30)20(18)15-16/h5-6,8-11,15,21H,2-4,7,12-14H2,1H3,(H,26,32)(H,27,31)(H,28,29)/t21-/m0/s1
InChIKeyKBQCHFWWWOAUKP-NRFANRHFSA-N
XLogP3.56
TPSA112.57 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.51
LogP ≤ 53.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (4S)-5-(hexylamino)-5-oxo-4-[(9-oxofluorene-2-carbonyl)amino]pentanoic acid with MolForge

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Related Compounds

(4S)-5-(5-hydroxypentylamino)-5-oxo-4-[(4-phenylbenzoyl)amino]pentanoic acid
CID 67334230
3-[(9,10-dioxoanthracene-2-carbonyl)amino]propanoic acid
CID 72725647
(4S)-4-(dodecanoylamino)-5-(dodecylamino)-5-oxopentanoic acid
CID 71347197
(4S)-5-oxo-4-[(4-phenylbenzoyl)amino]-5-(4-phenylbutylamino)pentanoic acid
CID 67332259
ethyl 7-[(9-oxofluorene-2-carbonyl)amino]heptanoate
CID 60521776
(2R)-2-[[(2R)-2-benzamido-3-methylbutanoyl]amino]-N,N'-dihexylpentanediamide
CID 177405208
N-ethyl-9,10-dioxoanthracene-2-carboxamide
CID 102014872
N-hexyl-9,10,10-trioxothioxanthene-3-carboxamide
CID 8886288
4-hydrazinyl-5-(octadecylamino)-5-oxopentanoic acid
CID 89316216
2-[(9,10-dioxoanthracene-2-carbonyl)amino]acetic acid
CID 10380616
4-[[2-[(4-butoxybenzoyl)amino]-3-phenylpropanoyl]amino]butanoic acid
CID 3075205
(4S)-5-(dipentylamino)-4-(naphthalene-2-carbonylamino)-5-oxopentanoic acid
CID 3037347

Frequently Asked Questions

What is the IUPAC name of (4S)-5-(hexylamino)-5-oxo-4-[(9-oxofluorene-2-carbonyl)amino]pentanoic acid?
The IUPAC name of (4S)-5-(hexylamino)-5-oxo-4-[(9-oxofluorene-2-carbonyl)amino]pentanoic acid (CID 68703753) is (4S)-5-(hexylamino)-5-oxo-4-[(9-oxofluorene-2-carbonyl)amino]pentanoic acid.
What is the SMILES notation for (4S)-5-(hexylamino)-5-oxo-4-[(9-oxofluorene-2-carbonyl)amino]pentanoic acid?
The canonical SMILES for (4S)-5-(hexylamino)-5-oxo-4-[(9-oxofluorene-2-carbonyl)amino]pentanoic acid is CCCCCCNC(=O)[C@H](CCC(=O)O)NC(=O)c1ccc2c(c1)C(=O)c1ccccc1-2.
What is the InChIKey of (4S)-5-(hexylamino)-5-oxo-4-[(9-oxofluorene-2-carbonyl)amino]pentanoic acid?
The InChIKey is KBQCHFWWWOAUKP-NRFANRHFSA-N. The full InChI is InChI=1S/C25H28N2O5/c1-2-3-4-7-14-26-25(32)21(12-13-22(28)29)27-24(31)16-10-11-18-17-8-5-6-9-19(17)23(30)20(18)15-16/h5-6,8-11,15,21H,2-4,7,12-14H2,1H3,(H,26,32)(H,27,31)(H,28,29)/t21-/m0/s1.
What are the key properties of (4S)-5-(hexylamino)-5-oxo-4-[(9-oxofluorene-2-carbonyl)amino]pentanoic acid?
(4S)-5-(hexylamino)-5-oxo-4-[(9-oxofluorene-2-carbonyl)amino]pentanoic acid has a molecular weight of 436.51 g/mol, XLogP of 3.56, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-5-(hexylamino)-5-oxo-4-[(9-oxofluorene-2-carbonyl)amino]pentanoic acid is sourced from PubChem (CID 68703753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).