4-[carbamimidoyl(hydroxy)amino]butyl (3S,7R)-1-amino-7-[(Z,2R)-2-hydroxynon-5-enyl]-3-pentyl-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate

C27H48N6O4 — CID 163121096

IUPAC4-[carbamimidoyl(hydroxy)amino]butyl (3S,7R)-1-amino-7-[(Z,2R)-2-hydroxynon-5-enyl]-3-pentyl-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate
SMILES[H]/N=C(\N)N(O)CCCCOC(=O)C1=C2CC[C@H](C[C@H](O)CC/C=C\CCC)N2C(N)=N[C@H]1CCCCC
InChIInChI=1S/C27H48N6O4/c1-3-5-7-8-10-13-21(34)19-20-15-16-23-24(22(14-9-6-4-2)31-27(30)33(20)23)25(35)37-18-12-11-17-32(36)26(28)29/h7-8,20-22,34,36H,3-6,9-19H2,1-2H3,(H3,28,29)(H2,30,31)/b8-7-/t20-,21-,22+/m1/s1
InChIKeyBOFZCYAGWDTDCF-PBOXTOOUSA-N
MW520.72 g/mol
LogP3.78
Rot. Bonds17

About 4-[carbamimidoyl(hydroxy)amino]butyl (3S,7R)-1-amino-7-[(Z,2R)-2-hydroxynon-5-enyl]-3-pentyl-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate

4-[carbamimidoyl(hydroxy)amino]butyl (3S,7R)-1-amino-7-[(Z,2R)-2-hydroxynon-5-enyl]-3-pentyl-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate (PubChem CID 163121096) has the molecular formula C27H48N6O4 and a molecular weight of 520.72 g/mol. Its IUPAC name is 4-[carbamimidoyl(hydroxy)amino]butyl (3S,7R)-1-amino-7-[(Z,2R)-2-hydroxynon-5-enyl]-3-pentyl-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate.

Molecular Properties

Compound Name4-[carbamimidoyl(hydroxy)amino]butyl (3S,7R)-1-amino-7-[(Z,2R)-2-hydroxynon-5-enyl]-3-pentyl-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate
PubChem CID163121096
Molecular FormulaC27H48N6O4
Molecular Weight520.72 g/mol
Exact Mass520.37
IUPAC Name4-[carbamimidoyl(hydroxy)amino]butyl (3S,7R)-1-amino-7-[(Z,2R)-2-hydroxynon-5-enyl]-3-pentyl-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate
SMILES[H]/N=C(\N)N(O)CCCCOC(=O)C1=C2CC[C@H](C[C@H](O)CC/C=C\CCC)N2C(N)=N[C@H]1CCCCC
InChIInChI=1S/C27H48N6O4/c1-3-5-7-8-10-13-21(34)19-20-15-16-23-24(22(14-9-6-4-2)31-27(30)33(20)23)25(35)37-18-12-11-17-32(36)26(28)29/h7-8,20-22,34,36H,3-6,9-19H2,1-2H3,(H3,28,29)(H2,30,31)/b8-7-/t20-,21-,22+/m1/s1
InChIKeyBOFZCYAGWDTDCF-PBOXTOOUSA-N
XLogP3.78
TPSA161.49 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.72
LogP ≤ 53.78
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

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': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 4-[carbamimidoyl(hydroxy)amino]butyl (3S,7R)-1-amino-7-[(Z,2R)-2-hydroxynon-5-enyl]-3-pentyl-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate with MolForge

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Related Compounds

4-(diaminomethylideneamino)butyl (3S)-1-amino-3-heptyl-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate
CID 134136973
4-(diaminomethylideneamino)butyl (3S)-1-amino-3-octyl-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate
CID 134133939
1-butyl-1-hydroxyguanidine
CID 55288777
(3R)-1-amino-3-undecyl-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylic acid
CID 132966100
2-[carbamimidoyl(methyl)amino]ethyl (E)-docos-13-enoate
CID 42643653
undecyl N-methyl-N-pentylcarbamate
CID 54297307
acetic acid;1-dodecyl-1-methylguanidine
CID 23124067
pentyl N-(5-cyclopentyl-4-methylpentyl)-N-methylcarbamate
CID 90893690
propane-1,2,3-triol;undecyl (Z)-octadec-9-enoate
CID 175415759
3-[(3R,4R)-3,4-bis[(9Z,12Z)-octadeca-9,12-dienoxy]pyrrolidin-1-yl]propane-1,2-diol
CID 86699635
sodium 2-[carbamimidoyl(tridecyl)amino]acetate
CID 25029236
(E)-nonadec-5-ene-1,2-diol
CID 142781627

Frequently Asked Questions

What is the IUPAC name of 4-[carbamimidoyl(hydroxy)amino]butyl (3S,7R)-1-amino-7-[(Z,2R)-2-hydroxynon-5-enyl]-3-pentyl-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate?
The IUPAC name of 4-[carbamimidoyl(hydroxy)amino]butyl (3S,7R)-1-amino-7-[(Z,2R)-2-hydroxynon-5-enyl]-3-pentyl-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate (CID 163121096) is 4-[carbamimidoyl(hydroxy)amino]butyl (3S,7R)-1-amino-7-[(Z,2R)-2-hydroxynon-5-enyl]-3-pentyl-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate.
What is the SMILES notation for 4-[carbamimidoyl(hydroxy)amino]butyl (3S,7R)-1-amino-7-[(Z,2R)-2-hydroxynon-5-enyl]-3-pentyl-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate?
The canonical SMILES for 4-[carbamimidoyl(hydroxy)amino]butyl (3S,7R)-1-amino-7-[(Z,2R)-2-hydroxynon-5-enyl]-3-pentyl-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate is [H]/N=C(\N)N(O)CCCCOC(=O)C1=C2CC[C@H](C[C@H](O)CC/C=C\CCC)N2C(N)=N[C@H]1CCCCC.
What is the InChIKey of 4-[carbamimidoyl(hydroxy)amino]butyl (3S,7R)-1-amino-7-[(Z,2R)-2-hydroxynon-5-enyl]-3-pentyl-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate?
The InChIKey is BOFZCYAGWDTDCF-PBOXTOOUSA-N. The full InChI is InChI=1S/C27H48N6O4/c1-3-5-7-8-10-13-21(34)19-20-15-16-23-24(22(14-9-6-4-2)31-27(30)33(20)23)25(35)37-18-12-11-17-32(36)26(28)29/h7-8,20-22,34,36H,3-6,9-19H2,1-2H3,(H3,28,29)(H2,30,31)/b8-7-/t20-,21-,22+/m1/s1.
What are the key properties of 4-[carbamimidoyl(hydroxy)amino]butyl (3S,7R)-1-amino-7-[(Z,2R)-2-hydroxynon-5-enyl]-3-pentyl-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate?
4-[carbamimidoyl(hydroxy)amino]butyl (3S,7R)-1-amino-7-[(Z,2R)-2-hydroxynon-5-enyl]-3-pentyl-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate has a molecular weight of 520.72 g/mol, XLogP of 3.78, 17 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[carbamimidoyl(hydroxy)amino]butyl (3S,7R)-1-amino-7-[(Z,2R)-2-hydroxynon-5-enyl]-3-pentyl-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate is sourced from PubChem (CID 163121096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).