2-[[15-(cyclopropylmethyl)-9-oxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaene-5-carbonyl]amino]-3-methylbutanoic acid

C29H38N2O4 — CID 110072729

IUPAC2-[[15-(cyclopropylmethyl)-9-oxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaene-5-carbonyl]amino]-3-methylbutanoic acid
SMILESCC(C)C(NC(=O)c1ccc2c(c1)Cc1cccc(c1)CN(CC1CC1)CCCCCO2)C(=O)O
InChIInChI=1S/C29H38N2O4/c1-20(2)27(29(33)34)30-28(32)24-11-12-26-25(17-24)16-22-7-6-8-23(15-22)19-31(18-21-9-10-21)13-4-3-5-14-35-26/h6-8,11-12,15,17,20-21,27H,3-5,9-10,13-14,16,18-19H2,1-2H3,(H,30,32)(H,33,34)
InChIKeyRLRAVMUQTNUSKI-UHFFFAOYSA-N
MW478.63 g/mol
LogP4.89
Rot. Bonds6

About 2-[[15-(cyclopropylmethyl)-9-oxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaene-5-carbonyl]amino]-3-methylbutanoic acid

2-[[15-(cyclopropylmethyl)-9-oxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaene-5-carbonyl]amino]-3-methylbutanoic acid (PubChem CID 110072729) has the molecular formula C29H38N2O4 and a molecular weight of 478.63 g/mol. Its IUPAC name is 2-[[15-(cyclopropylmethyl)-9-oxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaene-5-carbonyl]amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name2-[[15-(cyclopropylmethyl)-9-oxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaene-5-carbonyl]amino]-3-methylbutanoic acid
PubChem CID110072729
Molecular FormulaC29H38N2O4
Molecular Weight478.63 g/mol
Exact Mass478.28
IUPAC Name2-[[15-(cyclopropylmethyl)-9-oxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaene-5-carbonyl]amino]-3-methylbutanoic acid
SMILESCC(C)C(NC(=O)c1ccc2c(c1)Cc1cccc(c1)CN(CC1CC1)CCCCCO2)C(=O)O
InChIInChI=1S/C29H38N2O4/c1-20(2)27(29(33)34)30-28(32)24-11-12-26-25(17-24)16-22-7-6-8-23(15-22)19-31(18-21-9-10-21)13-4-3-5-14-35-26/h6-8,11-12,15,17,20-21,27H,3-5,9-10,13-14,16,18-19H2,1-2H3,(H,30,32)(H,33,34)
InChIKeyRLRAVMUQTNUSKI-UHFFFAOYSA-N
XLogP4.89
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.63
LogP ≤ 54.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[[15-(cyclopropylmethyl)-9-oxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaene-5-carbonyl]amino]-3-methylbutanoic acid with MolForge

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Related Compounds

15-(cyclopropylmethyl)-N-(2-pyrrolidin-1-ylethyl)-9-oxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaene-5-carboxamide
CID 110072536
15-(cyclopropylmethyl)-N-(3-hydroxypropyl)-9-oxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaene-5-carboxamide
CID 110072557
2-[(15-propyl-9-oxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaene-5-carbonyl)amino]propanoic acid
CID 110072755
N-(cyclopropylmethyl)-15-propyl-9-oxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaene-5-carboxamide
CID 155993738
15-(cyclopropylmethyl)-N-[2-(1H-imidazol-5-yl)ethyl]-9-oxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaene-5-carboxamide
CID 110072552
2-[(15-methyl-9-oxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaene-5-carbonyl)amino]propanoic acid
CID 110072742
15-(cyclopropylmethyl)-N-[3-(2-propan-2-ylimidazol-1-yl)propyl]-9-oxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaene-5-carboxamide
CID 110072564
2-[[15-(cyclopropylmethyl)-9-oxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaene-5-carbonyl]-[(4-methylphenyl)methyl]amino]acetic acid
CID 110072737
15-(oxan-4-ylmethyl)-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaene-5-carboxylic acid
CID 133079683
15-cyclobutyl-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-9-oxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaene-5-carboxamide
CID 110072668
N-[2-(1H-imidazol-5-yl)ethyl]-15-propyl-9-oxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaene-5-carboxamide
CID 155993756
N-[2-(4-fluorophenyl)-2-methylpropyl]-15-propyl-9-oxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaene-5-carboxamide
CID 155993743

Frequently Asked Questions

What is the IUPAC name of 2-[[15-(cyclopropylmethyl)-9-oxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaene-5-carbonyl]amino]-3-methylbutanoic acid?
The IUPAC name of 2-[[15-(cyclopropylmethyl)-9-oxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaene-5-carbonyl]amino]-3-methylbutanoic acid (CID 110072729) is 2-[[15-(cyclopropylmethyl)-9-oxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaene-5-carbonyl]amino]-3-methylbutanoic acid.
What is the SMILES notation for 2-[[15-(cyclopropylmethyl)-9-oxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaene-5-carbonyl]amino]-3-methylbutanoic acid?
The canonical SMILES for 2-[[15-(cyclopropylmethyl)-9-oxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaene-5-carbonyl]amino]-3-methylbutanoic acid is CC(C)C(NC(=O)c1ccc2c(c1)Cc1cccc(c1)CN(CC1CC1)CCCCCO2)C(=O)O.
What is the InChIKey of 2-[[15-(cyclopropylmethyl)-9-oxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaene-5-carbonyl]amino]-3-methylbutanoic acid?
The InChIKey is RLRAVMUQTNUSKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38N2O4/c1-20(2)27(29(33)34)30-28(32)24-11-12-26-25(17-24)16-22-7-6-8-23(15-22)19-31(18-21-9-10-21)13-4-3-5-14-35-26/h6-8,11-12,15,17,20-21,27H,3-5,9-10,13-14,16,18-19H2,1-2H3,(H,30,32)(H,33,34).
What are the key properties of 2-[[15-(cyclopropylmethyl)-9-oxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaene-5-carbonyl]amino]-3-methylbutanoic acid?
2-[[15-(cyclopropylmethyl)-9-oxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaene-5-carbonyl]amino]-3-methylbutanoic acid has a molecular weight of 478.63 g/mol, XLogP of 4.89, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[15-(cyclopropylmethyl)-9-oxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaene-5-carbonyl]amino]-3-methylbutanoic acid is sourced from PubChem (CID 110072729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).