(Z,4R)-3-[(6R)-2-amino-1,4,5,6-tetrahydropyrimidin-6-yl]-4-(1H-pyrrol-2-ylamino)pentadec-2-enoic acid

C23H39N5O2 — CID 162794363

IUPAC(Z,4R)-3-[(6R)-2-amino-1,4,5,6-tetrahydropyrimidin-6-yl]-4-(1H-pyrrol-2-ylamino)pentadec-2-enoic acid
SMILESCCCCCCCCCCC[C@@H](Nc1ccc[nH]1)/C(=C/C(=O)O)[C@H]1CCN=C(N)N1
InChIInChI=1S/C23H39N5O2/c1-2-3-4-5-6-7-8-9-10-12-19(27-21-13-11-15-25-21)18(17-22(29)30)20-14-16-26-23(24)28-20/h11,13,15,17,19-20,25,27H,2-10,12,14,16H2,1H3,(H,29,30)(H3,24,26,28)/b18-17-/t19-,20-/m1/s1
InChIKeyNCTPCRZRKTVLMZ-LQXZYSQQSA-N
MW417.60 g/mol
LogP4.40
Rot. Bonds15

About (Z,4R)-3-[(6R)-2-amino-1,4,5,6-tetrahydropyrimidin-6-yl]-4-(1H-pyrrol-2-ylamino)pentadec-2-enoic acid

(Z,4R)-3-[(6R)-2-amino-1,4,5,6-tetrahydropyrimidin-6-yl]-4-(1H-pyrrol-2-ylamino)pentadec-2-enoic acid (PubChem CID 162794363) has the molecular formula C23H39N5O2 and a molecular weight of 417.60 g/mol. Its IUPAC name is (Z,4R)-3-[(6R)-2-amino-1,4,5,6-tetrahydropyrimidin-6-yl]-4-(1H-pyrrol-2-ylamino)pentadec-2-enoic acid.

Molecular Properties

Compound Name(Z,4R)-3-[(6R)-2-amino-1,4,5,6-tetrahydropyrimidin-6-yl]-4-(1H-pyrrol-2-ylamino)pentadec-2-enoic acid
PubChem CID162794363
Molecular FormulaC23H39N5O2
Molecular Weight417.60 g/mol
Exact Mass417.31
IUPAC Name(Z,4R)-3-[(6R)-2-amino-1,4,5,6-tetrahydropyrimidin-6-yl]-4-(1H-pyrrol-2-ylamino)pentadec-2-enoic acid
SMILESCCCCCCCCCCC[C@@H](Nc1ccc[nH]1)/C(=C/C(=O)O)[C@H]1CCN=C(N)N1
InChIInChI=1S/C23H39N5O2/c1-2-3-4-5-6-7-8-9-10-12-19(27-21-13-11-15-25-21)18(17-22(29)30)20-14-16-26-23(24)28-20/h11,13,15,17,19-20,25,27H,2-10,12,14,16H2,1H3,(H,29,30)(H3,24,26,28)/b18-17-/t19-,20-/m1/s1
InChIKeyNCTPCRZRKTVLMZ-LQXZYSQQSA-N
XLogP4.40
TPSA115.53 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.60
LogP ≤ 54.40
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (Z,4R)-3-[(6R)-2-amino-1,4,5,6-tetrahydropyrimidin-6-yl]-4-(1H-pyrrol-2-ylamino)pentadec-2-enoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(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-(2-amino-1,4,5,6-tetrahydropyrimidin-6-yl)-4-carboxy-1-(1-octyl-1,2-dihydroanthracen-2-yl)but-3-en-2-yl]-(1H-pyrrol-2-yl)azanide
CID 162808660
5-[6-amino-2-[4-(2-amino-1,4,5,6-tetrahydropyrimidin-6-yl)-5-carboxy-3-(1H-pyrrol-2-ylazanidyl)pent-4-enyl]decyl]pyridin-2-olate
CID 163037822
(E,4R)-4-(1H-pyrrol-2-ylamino)pentadec-2-enoic acid
CID 162836539
(E,4R,7R)-7-benzyl-3-[(diaminomethylideneamino)methyl]-4-(1H-pyrrol-2-ylamino)pentadec-2-enoic acid
CID 162794508
(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
[3-(2-amino-1,4,5,6-tetrahydropyrimidin-6-yl)-4-carboxy-1-[1-(7-formyl-10-hydroxydecyl)-7-(2-oxoethyl)-1,2-dihydroanthracen-2-yl]but-3-en-2-yl]-(1H-pyrrol-2-yl)azanide
CID 162859979
(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
1-(1H-pyrrol-2-yl)octan-1-ol
CID 63749625
2-anilinoheptanamide
CID 61005049
2-(2-chloroanilino)nonanoic acid
CID 63524442

Frequently Asked Questions

What is the IUPAC name of (Z,4R)-3-[(6R)-2-amino-1,4,5,6-tetrahydropyrimidin-6-yl]-4-(1H-pyrrol-2-ylamino)pentadec-2-enoic acid?
The IUPAC name of (Z,4R)-3-[(6R)-2-amino-1,4,5,6-tetrahydropyrimidin-6-yl]-4-(1H-pyrrol-2-ylamino)pentadec-2-enoic acid (CID 162794363) is (Z,4R)-3-[(6R)-2-amino-1,4,5,6-tetrahydropyrimidin-6-yl]-4-(1H-pyrrol-2-ylamino)pentadec-2-enoic acid.
What is the SMILES notation for (Z,4R)-3-[(6R)-2-amino-1,4,5,6-tetrahydropyrimidin-6-yl]-4-(1H-pyrrol-2-ylamino)pentadec-2-enoic acid?
The canonical SMILES for (Z,4R)-3-[(6R)-2-amino-1,4,5,6-tetrahydropyrimidin-6-yl]-4-(1H-pyrrol-2-ylamino)pentadec-2-enoic acid is CCCCCCCCCCC[C@@H](Nc1ccc[nH]1)/C(=C/C(=O)O)[C@H]1CCN=C(N)N1.
What is the InChIKey of (Z,4R)-3-[(6R)-2-amino-1,4,5,6-tetrahydropyrimidin-6-yl]-4-(1H-pyrrol-2-ylamino)pentadec-2-enoic acid?
The InChIKey is NCTPCRZRKTVLMZ-LQXZYSQQSA-N. The full InChI is InChI=1S/C23H39N5O2/c1-2-3-4-5-6-7-8-9-10-12-19(27-21-13-11-15-25-21)18(17-22(29)30)20-14-16-26-23(24)28-20/h11,13,15,17,19-20,25,27H,2-10,12,14,16H2,1H3,(H,29,30)(H3,24,26,28)/b18-17-/t19-,20-/m1/s1.
What are the key properties of (Z,4R)-3-[(6R)-2-amino-1,4,5,6-tetrahydropyrimidin-6-yl]-4-(1H-pyrrol-2-ylamino)pentadec-2-enoic acid?
(Z,4R)-3-[(6R)-2-amino-1,4,5,6-tetrahydropyrimidin-6-yl]-4-(1H-pyrrol-2-ylamino)pentadec-2-enoic acid has a molecular weight of 417.60 g/mol, XLogP of 4.40, 15 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z,4R)-3-[(6R)-2-amino-1,4,5,6-tetrahydropyrimidin-6-yl]-4-(1H-pyrrol-2-ylamino)pentadec-2-enoic acid is sourced from PubChem (CID 162794363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).