4-(phenylmethoxycarbonylamino)butyl (4aS,7S)-1-amino-7-[(2S)-2-hydroxyundecyl]-3-methyl-4a,5,6,7-tetrahydro-2H-pyrrolo[1,2-c]pyrimidin-8-ium-4-carboxylate

C32H51N4O5+ — CID 3012874

IUPAC4-(phenylmethoxycarbonylamino)butyl (4aS,7S)-1-amino-7-[(2S)-2-hydroxyundecyl]-3-methyl-4a,5,6,7-tetrahydro-2H-pyrrolo[1,2-c]pyrimidin-8-ium-4-carboxylate
SMILESCCCCCCCCC[C@H](O)C[C@@H]1CC[C@H]2C(C(=O)OCCCCNC(=O)OCc3ccccc3)=C(C)NC(N)=[N+]12
InChIInChI=1S/C32H50N4O5/c1-3-4-5-6-7-8-12-17-27(37)22-26-18-19-28-29(24(2)35-31(33)36(26)28)30(38)40-21-14-13-20-34-32(39)41-23-25-15-10-9-11-16-25/h9-11,15-16,26-28,37H,3-8,12-14,17-23H2,1-2H3,(H3,33,34,35,38,39)/p+1/t26-,27-,28-/m0/s1
InChIKeyYJPKMSAGXNYABR-KCHLEUMXSA-O
MW571.78 g/mol
LogP4.86
Rot. Bonds18

About 4-(phenylmethoxycarbonylamino)butyl (4aS,7S)-1-amino-7-[(2S)-2-hydroxyundecyl]-3-methyl-4a,5,6,7-tetrahydro-2H-pyrrolo[1,2-c]pyrimidin-8-ium-4-carboxylate

4-(phenylmethoxycarbonylamino)butyl (4aS,7S)-1-amino-7-[(2S)-2-hydroxyundecyl]-3-methyl-4a,5,6,7-tetrahydro-2H-pyrrolo[1,2-c]pyrimidin-8-ium-4-carboxylate (PubChem CID 3012874) has the molecular formula C32H51N4O5+ and a molecular weight of 571.78 g/mol. Its IUPAC name is 4-(phenylmethoxycarbonylamino)butyl (4aS,7S)-1-amino-7-[(2S)-2-hydroxyundecyl]-3-methyl-4a,5,6,7-tetrahydro-2H-pyrrolo[1,2-c]pyrimidin-8-ium-4-carboxylate.

Molecular Properties

Compound Name4-(phenylmethoxycarbonylamino)butyl (4aS,7S)-1-amino-7-[(2S)-2-hydroxyundecyl]-3-methyl-4a,5,6,7-tetrahydro-2H-pyrrolo[1,2-c]pyrimidin-8-ium-4-carboxylate
PubChem CID3012874
Molecular FormulaC32H51N4O5+
Molecular Weight571.78 g/mol
Exact Mass571.39
IUPAC Name4-(phenylmethoxycarbonylamino)butyl (4aS,7S)-1-amino-7-[(2S)-2-hydroxyundecyl]-3-methyl-4a,5,6,7-tetrahydro-2H-pyrrolo[1,2-c]pyrimidin-8-ium-4-carboxylate
SMILESCCCCCCCCC[C@H](O)C[C@@H]1CC[C@H]2C(C(=O)OCCCCNC(=O)OCc3ccccc3)=C(C)NC(N)=[N+]12
InChIInChI=1S/C32H50N4O5/c1-3-4-5-6-7-8-12-17-27(37)22-26-18-19-28-29(24(2)35-31(33)36(26)28)30(38)40-21-14-13-20-34-32(39)41-23-25-15-10-9-11-16-25/h9-11,15-16,26-28,37H,3-8,12-14,17-23H2,1-2H3,(H3,33,34,35,38,39)/p+1/t26-,27-,28-/m0/s1
InChIKeyYJPKMSAGXNYABR-KCHLEUMXSA-O
XLogP4.86
TPSA125.92 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds18
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500571.78
LogP ≤ 54.86
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 4-(phenylmethoxycarbonylamino)butyl (4aS,7S)-1-amino-7-[(2S)-2-hydroxyundecyl]-3-methyl-4a,5,6,7-tetrahydro-2H-pyrrolo[1,2-c]pyrimidin-8-ium-4-carboxylate with MolForge

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Related Compounds

ethyl 2-hydroxy-6-(phenylmethoxycarbonylamino)hexanoate
CID 21392364
benzyl (4aR,7S)-1-amino-3-methyl-7-(2-phenylethyl)-4a,5,6,7-tetrahydro-2H-pyrrolo[1,2-c]pyrimidin-8-ium-4-carboxylate;trifluoromethanesulfonate
CID 10768770
benzyl N-[5-amino-6-(butylamino)-6-oxohexyl]carbamate
CID 156743341
benzyl N-[1-oxo-1-(undecylamino)propan-2-yl]carbamate
CID 135363968
3-hydroxy-7-(phenylmethoxycarbonylamino)heptanoic acid
CID 15916886
benzyl N-(8-oxopentadecyl)carbamate
CID 123440218
benzyl N-(6-methylheptyl)carbamate
CID 59918495
butyl N-[5-[2-(2-phenylmethoxyethoxy)ethoxy]pentyl]carbamate
CID 156757449
benzyl N-[7-(phenylmethoxycarbonylamino)heptyl]carbamate
CID 562919
benzyl N-[18-(phenylmethoxycarbonylamino)octadecyl]carbamate
CID 67828631
decyl N-(4-phenylbutyl)carbamate
CID 101211373
benzyl N-[(4S)-4-(docosanoylamino)-5-(dodecylamino)-5-oxopentyl]carbamate
CID 135364014

Frequently Asked Questions

What is the IUPAC name of 4-(phenylmethoxycarbonylamino)butyl (4aS,7S)-1-amino-7-[(2S)-2-hydroxyundecyl]-3-methyl-4a,5,6,7-tetrahydro-2H-pyrrolo[1,2-c]pyrimidin-8-ium-4-carboxylate?
The IUPAC name of 4-(phenylmethoxycarbonylamino)butyl (4aS,7S)-1-amino-7-[(2S)-2-hydroxyundecyl]-3-methyl-4a,5,6,7-tetrahydro-2H-pyrrolo[1,2-c]pyrimidin-8-ium-4-carboxylate (CID 3012874) is 4-(phenylmethoxycarbonylamino)butyl (4aS,7S)-1-amino-7-[(2S)-2-hydroxyundecyl]-3-methyl-4a,5,6,7-tetrahydro-2H-pyrrolo[1,2-c]pyrimidin-8-ium-4-carboxylate.
What is the SMILES notation for 4-(phenylmethoxycarbonylamino)butyl (4aS,7S)-1-amino-7-[(2S)-2-hydroxyundecyl]-3-methyl-4a,5,6,7-tetrahydro-2H-pyrrolo[1,2-c]pyrimidin-8-ium-4-carboxylate?
The canonical SMILES for 4-(phenylmethoxycarbonylamino)butyl (4aS,7S)-1-amino-7-[(2S)-2-hydroxyundecyl]-3-methyl-4a,5,6,7-tetrahydro-2H-pyrrolo[1,2-c]pyrimidin-8-ium-4-carboxylate is CCCCCCCCC[C@H](O)C[C@@H]1CC[C@H]2C(C(=O)OCCCCNC(=O)OCc3ccccc3)=C(C)NC(N)=[N+]12.
What is the InChIKey of 4-(phenylmethoxycarbonylamino)butyl (4aS,7S)-1-amino-7-[(2S)-2-hydroxyundecyl]-3-methyl-4a,5,6,7-tetrahydro-2H-pyrrolo[1,2-c]pyrimidin-8-ium-4-carboxylate?
The InChIKey is YJPKMSAGXNYABR-KCHLEUMXSA-O. The full InChI is InChI=1S/C32H50N4O5/c1-3-4-5-6-7-8-12-17-27(37)22-26-18-19-28-29(24(2)35-31(33)36(26)28)30(38)40-21-14-13-20-34-32(39)41-23-25-15-10-9-11-16-25/h9-11,15-16,26-28,37H,3-8,12-14,17-23H2,1-2H3,(H3,33,34,35,38,39)/p+1/t26-,27-,28-/m0/s1.
What are the key properties of 4-(phenylmethoxycarbonylamino)butyl (4aS,7S)-1-amino-7-[(2S)-2-hydroxyundecyl]-3-methyl-4a,5,6,7-tetrahydro-2H-pyrrolo[1,2-c]pyrimidin-8-ium-4-carboxylate?
4-(phenylmethoxycarbonylamino)butyl (4aS,7S)-1-amino-7-[(2S)-2-hydroxyundecyl]-3-methyl-4a,5,6,7-tetrahydro-2H-pyrrolo[1,2-c]pyrimidin-8-ium-4-carboxylate has a molecular weight of 571.78 g/mol, XLogP of 4.86, 18 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(phenylmethoxycarbonylamino)butyl (4aS,7S)-1-amino-7-[(2S)-2-hydroxyundecyl]-3-methyl-4a,5,6,7-tetrahydro-2H-pyrrolo[1,2-c]pyrimidin-8-ium-4-carboxylate is sourced from PubChem (CID 3012874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).