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

C34H40N2O4 — CID 110072737

IUPAC2-[[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
SMILESCc1ccc(CN(CC(=O)O)C(=O)c2ccc3c(c2)Cc2cccc(c2)CN(CC2CC2)CCCCCO3)cc1
InChIInChI=1S/C34H40N2O4/c1-25-8-10-27(11-9-25)23-36(24-33(37)38)34(39)30-14-15-32-31(20-30)19-28-6-5-7-29(18-28)22-35(21-26-12-13-26)16-3-2-4-17-40-32/h5-11,14-15,18,20,26H,2-4,12-13,16-17,19,21-24H2,1H3,(H,37,38)
InChIKeyRPMSEBUVIPYKAW-UHFFFAOYSA-N
MW540.70 g/mol
LogP6.09
Rot. Bonds7

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]-[(4-methylphenyl)methyl]amino]acetic 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]-[(4-methylphenyl)methyl]amino]acetic acid (PubChem CID 110072737) has the molecular formula C34H40N2O4 and a molecular weight of 540.70 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]-[(4-methylphenyl)methyl]amino]acetic 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]-[(4-methylphenyl)methyl]amino]acetic acid
PubChem CID110072737
Molecular FormulaC34H40N2O4
Molecular Weight540.70 g/mol
Exact Mass540.30
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]-[(4-methylphenyl)methyl]amino]acetic acid
SMILESCc1ccc(CN(CC(=O)O)C(=O)c2ccc3c(c2)Cc2cccc(c2)CN(CC2CC2)CCCCCO3)cc1
InChIInChI=1S/C34H40N2O4/c1-25-8-10-27(11-9-25)23-36(24-33(37)38)34(39)30-14-15-32-31(20-30)19-28-6-5-7-29(18-28)22-35(21-26-12-13-26)16-3-2-4-17-40-32/h5-11,14-15,18,20,26H,2-4,12-13,16-17,19,21-24H2,1H3,(H,37,38)
InChIKeyRPMSEBUVIPYKAW-UHFFFAOYSA-N
XLogP6.09
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.70
LogP ≤ 56.09
H-Bond Donors ≤ 51
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]-[(4-methylphenyl)methyl]amino]acetic 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
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
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
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
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
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
2-[cyclohexylmethyl-(15-propan-2-yl-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaene-5-carbonyl)amino]acetic acid
CID 110072771
2-[(3-chlorophenyl)methyl-[15-(3-methylbutyl)-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaene-5-carbonyl]amino]acetic acid
CID 110072726
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-[(2-chlorophenyl)methyl-[15-(oxan-4-yl)-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaene-5-carbonyl]amino]acetic acid
CID 110072808
15-[(4-propoxyphenyl)methyl]-9-oxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaene-5-carboxylic acid
CID 133080487
15-(1-benzylpiperidin-4-yl)-9-oxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaene-5-carboxylic acid
CID 133078602

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]-[(4-methylphenyl)methyl]amino]acetic 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]-[(4-methylphenyl)methyl]amino]acetic acid (CID 110072737) 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]-[(4-methylphenyl)methyl]amino]acetic 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]-[(4-methylphenyl)methyl]amino]acetic 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]-[(4-methylphenyl)methyl]amino]acetic acid is Cc1ccc(CN(CC(=O)O)C(=O)c2ccc3c(c2)Cc2cccc(c2)CN(CC2CC2)CCCCCO3)cc1.
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]-[(4-methylphenyl)methyl]amino]acetic acid?
The InChIKey is RPMSEBUVIPYKAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H40N2O4/c1-25-8-10-27(11-9-25)23-36(24-33(37)38)34(39)30-14-15-32-31(20-30)19-28-6-5-7-29(18-28)22-35(21-26-12-13-26)16-3-2-4-17-40-32/h5-11,14-15,18,20,26H,2-4,12-13,16-17,19,21-24H2,1H3,(H,37,38).
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]-[(4-methylphenyl)methyl]amino]acetic 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]-[(4-methylphenyl)methyl]amino]acetic acid has a molecular weight of 540.70 g/mol, XLogP of 6.09, 7 rotatable bonds, 1 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]-[(4-methylphenyl)methyl]amino]acetic acid is sourced from PubChem (CID 110072737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).