(2S)-2-[[5-(2-aminophenyl)furan-2-carbonyl]amino]-5-(diaminomethylamino)pentanoic acid

C17H23N5O4 — CID 69098326

IUPAC(2S)-2-[[5-(2-aminophenyl)furan-2-carbonyl]amino]-5-(diaminomethylamino)pentanoic acid
SMILESNc1ccccc1-c1ccc(C(=O)N[C@@H](CCCNC(N)N)C(=O)O)o1
InChIInChI=1S/C17H23N5O4/c18-11-5-2-1-4-10(11)13-7-8-14(26-13)15(23)22-12(16(24)25)6-3-9-21-17(19)20/h1-2,4-5,7-8,12,17,21H,3,6,9,18-20H2,(H,22,23)(H,24,25)/t12-/m0/s1
InChIKeyRTSCVRLYGVKKJZ-LBPRGKRZSA-N
MW361.40 g/mol
LogP0.28
Rot. Bonds9

About (2S)-2-[[5-(2-aminophenyl)furan-2-carbonyl]amino]-5-(diaminomethylamino)pentanoic acid

(2S)-2-[[5-(2-aminophenyl)furan-2-carbonyl]amino]-5-(diaminomethylamino)pentanoic acid (PubChem CID 69098326) has the molecular formula C17H23N5O4 and a molecular weight of 361.40 g/mol. Its IUPAC name is (2S)-2-[[5-(2-aminophenyl)furan-2-carbonyl]amino]-5-(diaminomethylamino)pentanoic acid.

Molecular Properties

Compound Name(2S)-2-[[5-(2-aminophenyl)furan-2-carbonyl]amino]-5-(diaminomethylamino)pentanoic acid
PubChem CID69098326
Molecular FormulaC17H23N5O4
Molecular Weight361.40 g/mol
Exact Mass361.18
IUPAC Name(2S)-2-[[5-(2-aminophenyl)furan-2-carbonyl]amino]-5-(diaminomethylamino)pentanoic acid
SMILESNc1ccccc1-c1ccc(C(=O)N[C@@H](CCCNC(N)N)C(=O)O)o1
InChIInChI=1S/C17H23N5O4/c18-11-5-2-1-4-10(11)13-7-8-14(26-13)15(23)22-12(16(24)25)6-3-9-21-17(19)20/h1-2,4-5,7-8,12,17,21H,3,6,9,18-20H2,(H,22,23)(H,24,25)/t12-/m0/s1
InChIKeyRTSCVRLYGVKKJZ-LBPRGKRZSA-N
XLogP0.28
TPSA169.63 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500361.40
LogP ≤ 50.28
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-[(5-phenylfuran-2-carbonyl)amino]butanedioic acid
CID 169205444
(2S)-2-[[5-(2-methoxyphenyl)furan-2-carbonyl]amino]butanedioic acid
CID 169205452
(2S)-2-[[5-(2-methoxyphenyl)furan-2-carbonyl]amino]butanoic acid
CID 170211559
(2R)-2-[[5-(aminomethyl)furan-2-carbonyl]amino]hexanedioic acid
CID 107835515
(2S)-2-[(2-aminobenzoyl)amino]-6-(methylamino)hexanoic acid
CID 57078416
(2S)-2-[(5-chlorofuran-2-carbonyl)amino]-4-phenylbutanoic acid
CID 104983176
5-(diaminomethylamino)-2-(methylamino)pentanoic acid
CID 134576168
2-[[2-[[2-(2-aminopropanoylamino)-5-(diaminomethylamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoic acid
CID 118551231
(2R)-2-[[5-(4-fluorophenyl)furan-2-carbonyl]amino]pentanedioic acid
CID 40814315
(2S)-2-[[5-(2-methoxycarbonylphenyl)furan-2-yl]methylamino]hexanoic acid
CID 122044740
(2R)-2-amino-3-[[5-(2-ethylphenyl)furan-2-carbonyl]amino]propanoic acid
CID 166627688
(2S)-2-[[3-[[3-(aminomethyl)phenyl]sulfonylamino]thiophene-2-carbonyl]amino]-5-(diaminomethylamino)pentanoic acid
CID 69098308

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[5-(2-aminophenyl)furan-2-carbonyl]amino]-5-(diaminomethylamino)pentanoic acid?
The IUPAC name of (2S)-2-[[5-(2-aminophenyl)furan-2-carbonyl]amino]-5-(diaminomethylamino)pentanoic acid (CID 69098326) is (2S)-2-[[5-(2-aminophenyl)furan-2-carbonyl]amino]-5-(diaminomethylamino)pentanoic acid.
What is the SMILES notation for (2S)-2-[[5-(2-aminophenyl)furan-2-carbonyl]amino]-5-(diaminomethylamino)pentanoic acid?
The canonical SMILES for (2S)-2-[[5-(2-aminophenyl)furan-2-carbonyl]amino]-5-(diaminomethylamino)pentanoic acid is Nc1ccccc1-c1ccc(C(=O)N[C@@H](CCCNC(N)N)C(=O)O)o1.
What is the InChIKey of (2S)-2-[[5-(2-aminophenyl)furan-2-carbonyl]amino]-5-(diaminomethylamino)pentanoic acid?
The InChIKey is RTSCVRLYGVKKJZ-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H23N5O4/c18-11-5-2-1-4-10(11)13-7-8-14(26-13)15(23)22-12(16(24)25)6-3-9-21-17(19)20/h1-2,4-5,7-8,12,17,21H,3,6,9,18-20H2,(H,22,23)(H,24,25)/t12-/m0/s1.
What are the key properties of (2S)-2-[[5-(2-aminophenyl)furan-2-carbonyl]amino]-5-(diaminomethylamino)pentanoic acid?
(2S)-2-[[5-(2-aminophenyl)furan-2-carbonyl]amino]-5-(diaminomethylamino)pentanoic acid has a molecular weight of 361.40 g/mol, XLogP of 0.28, 9 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[5-(2-aminophenyl)furan-2-carbonyl]amino]-5-(diaminomethylamino)pentanoic acid is sourced from PubChem (CID 69098326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).