(E,4R,7R)-7-benzyl-3-[(diaminomethylideneamino)methyl]-4-(1H-pyrrol-2-ylamino)pentadec-2-enoic acid

C28H43N5O2 — CID 162794508

IUPAC(E,4R,7R)-7-benzyl-3-[(diaminomethylideneamino)methyl]-4-(1H-pyrrol-2-ylamino)pentadec-2-enoic acid
SMILESCCCCCCCCC(CC[C@@H](Nc1ccc[nH]1)/C(=C/C(=O)O)CN=C(N)N)Cc1ccccc1
InChIInChI=1S/C28H43N5O2/c1-2-3-4-5-6-8-14-23(19-22-12-9-7-10-13-22)16-17-25(33-26-15-11-18-31-26)24(20-27(34)35)21-32-28(29)30/h7,9-13,15,18,20,23,25,31,33H,2-6,8,14,16-17,19,21H2,1H3,(H,34,35)(H4,29,30,32)/b24-20+/t23?,25-/m1/s1
InChIKeyKFRAMXFIEISFMN-JJWCWYHVSA-N
MW481.69 g/mol
LogP5.47
Rot. Bonds18

About (E,4R,7R)-7-benzyl-3-[(diaminomethylideneamino)methyl]-4-(1H-pyrrol-2-ylamino)pentadec-2-enoic acid

(E,4R,7R)-7-benzyl-3-[(diaminomethylideneamino)methyl]-4-(1H-pyrrol-2-ylamino)pentadec-2-enoic acid (PubChem CID 162794508) has the molecular formula C28H43N5O2 and a molecular weight of 481.69 g/mol. Its IUPAC name is (E,4R,7R)-7-benzyl-3-[(diaminomethylideneamino)methyl]-4-(1H-pyrrol-2-ylamino)pentadec-2-enoic acid.

Molecular Properties

Compound Name(E,4R,7R)-7-benzyl-3-[(diaminomethylideneamino)methyl]-4-(1H-pyrrol-2-ylamino)pentadec-2-enoic acid
PubChem CID162794508
Molecular FormulaC28H43N5O2
Molecular Weight481.69 g/mol
Exact Mass481.34
IUPAC Name(E,4R,7R)-7-benzyl-3-[(diaminomethylideneamino)methyl]-4-(1H-pyrrol-2-ylamino)pentadec-2-enoic acid
SMILESCCCCCCCCC(CC[C@@H](Nc1ccc[nH]1)/C(=C/C(=O)O)CN=C(N)N)Cc1ccccc1
InChIInChI=1S/C28H43N5O2/c1-2-3-4-5-6-8-14-23(19-22-12-9-7-10-13-22)16-17-25(33-26-15-11-18-31-26)24(20-27(34)35)21-32-28(29)30/h7,9-13,15,18,20,23,25,31,33H,2-6,8,14,16-17,19,21H2,1H3,(H,34,35)(H4,29,30,32)/b24-20+/t23?,25-/m1/s1
InChIKeyKFRAMXFIEISFMN-JJWCWYHVSA-N
XLogP5.47
TPSA129.52 Ų
H-Bond Donors5
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.69
LogP ≤ 55.47
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E,4R,7R)-3-[(diaminomethylideneamino)methyl]-7-[(6-oxo-1H-pyridin-3-yl)methyl]-4-(1H-pyrrol-2-ylamino)pentadec-2-enoic acid
CID 162795570
7-[(3-cyanophenyl)methyl]-3-[(diaminomethylideneamino)methyl]-4-(1H-pyrrol-2-ylamino)pentadec-2-enoic acid
CID 162791225
(E,4R,7S)-3-[(diaminomethylideneamino)methyl]-7-[(E)-2-[3-(2-oxoethyl)phenyl]ethenyl]-4-(1H-pyrrol-2-ylamino)pentadec-2-enoic acid
CID 162875735
(E,4S,7S)-3-[(diaminomethylideneamino)methyl]-17-hydroxy-7-naphthalen-2-yl-4-(1H-pyrrol-2-ylamino)heptadec-2-enoic acid
CID 162823966
(Z,4R)-3-[(6R)-2-amino-1,4,5,6-tetrahydropyrimidin-6-yl]-4-(1H-pyrrol-2-ylamino)pentadec-2-enoic acid
CID 162794363
4-benzyldodecanoic acid;N-methylmethanamine
CID 138628491
(E,4R)-4-(1H-pyrrol-2-ylamino)pentadec-2-enoic acid
CID 162836539
5-[1-(4-amino-7-methyl-8-oxooctyl)-7-(2-oxoethyl)-1,2,3,4-tetrahydroanthracen-2-yl]-3-[(diaminomethylideneamino)methyl]-4-(1H-pyrrol-2-ylamino)pent-2-enoic acid
CID 162822325
2-benzyloctadecan-1-ol
CID 67814123
2-benzyltetradecylbenzene
CID 22920205
(Z,4R,7S,11S)-11-amino-3-[(6S)-2-amino-1,4,5,6-tetrahydropyrimidin-6-yl]-7-[(E)-2-phenylethenyl]-4-(1H-pyrrol-2-ylamino)pentadec-2-enoic acid
CID 162842911
3-benzylpentadecan-1-ol
CID 174933241

Frequently Asked Questions

What is the IUPAC name of (E,4R,7R)-7-benzyl-3-[(diaminomethylideneamino)methyl]-4-(1H-pyrrol-2-ylamino)pentadec-2-enoic acid?
The IUPAC name of (E,4R,7R)-7-benzyl-3-[(diaminomethylideneamino)methyl]-4-(1H-pyrrol-2-ylamino)pentadec-2-enoic acid (CID 162794508) is (E,4R,7R)-7-benzyl-3-[(diaminomethylideneamino)methyl]-4-(1H-pyrrol-2-ylamino)pentadec-2-enoic acid.
What is the SMILES notation for (E,4R,7R)-7-benzyl-3-[(diaminomethylideneamino)methyl]-4-(1H-pyrrol-2-ylamino)pentadec-2-enoic acid?
The canonical SMILES for (E,4R,7R)-7-benzyl-3-[(diaminomethylideneamino)methyl]-4-(1H-pyrrol-2-ylamino)pentadec-2-enoic acid is CCCCCCCCC(CC[C@@H](Nc1ccc[nH]1)/C(=C/C(=O)O)CN=C(N)N)Cc1ccccc1.
What is the InChIKey of (E,4R,7R)-7-benzyl-3-[(diaminomethylideneamino)methyl]-4-(1H-pyrrol-2-ylamino)pentadec-2-enoic acid?
The InChIKey is KFRAMXFIEISFMN-JJWCWYHVSA-N. The full InChI is InChI=1S/C28H43N5O2/c1-2-3-4-5-6-8-14-23(19-22-12-9-7-10-13-22)16-17-25(33-26-15-11-18-31-26)24(20-27(34)35)21-32-28(29)30/h7,9-13,15,18,20,23,25,31,33H,2-6,8,14,16-17,19,21H2,1H3,(H,34,35)(H4,29,30,32)/b24-20+/t23?,25-/m1/s1.
What are the key properties of (E,4R,7R)-7-benzyl-3-[(diaminomethylideneamino)methyl]-4-(1H-pyrrol-2-ylamino)pentadec-2-enoic acid?
(E,4R,7R)-7-benzyl-3-[(diaminomethylideneamino)methyl]-4-(1H-pyrrol-2-ylamino)pentadec-2-enoic acid has a molecular weight of 481.69 g/mol, XLogP of 5.47, 18 rotatable bonds, 5 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E,4R,7R)-7-benzyl-3-[(diaminomethylideneamino)methyl]-4-(1H-pyrrol-2-ylamino)pentadec-2-enoic acid is sourced from PubChem (CID 162794508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).