2-[3-[[(6R,14R,16R)-5-(cyclopropylmethyl)-11,15-dimethoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-16-yl]methoxymethyl]anilino]acetic acid

C34H42N2O6 — CID 56949052

About 2-[3-[[(6R,14R,16R)-5-(cyclopropylmethyl)-11,15-dimethoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-16-yl]methoxymethyl]anilino]acetic acid

2-[3-[[(6R,14R,16R)-5-(cyclopropylmethyl)-11,15-dimethoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-16-yl]methoxymethyl]anilino]acetic acid (PubChem CID 56949052) has the molecular formula C34H42N2O6 and a molecular weight of 574.72 g/mol. Its IUPAC name is 2-[3-[[(6R,14R,16R)-5-(cyclopropylmethyl)-11,15-dimethoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-16-yl]methoxymethyl]anilino]acetic acid.

Molecular Properties

• Compound Name: 2-[3-[[(6R,14R,16R)-5-(cyclopropylmethyl)-11,15-dimethoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-16-yl]methoxymethyl]anilino]acetic acid
• PubChem CID: 56949052
• Molecular Formula: C34H42N2O6
• Molecular Weight: 574.72 g/mol
• Exact Mass: 574.30
• IUPAC Name: 2-[3-[[(6R,14R,16R)-5-(cyclopropylmethyl)-11,15-dimethoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-16-yl]methoxymethyl]anilino]acetic acid
• SMILES: COc1ccc2c3c1O[C@H]1C4(OC)CCC5(C[C@@H]4COCc4cccc(NCC(=O)O)c4)[C@@H](C2)N(CC2CC2)CCC315
• InChI: InChI=1S/C34H42N2O6/c1-39-26-9-8-23-15-27-32-10-11-34(40-2,24(16-32)20-41-19-22-4-3-5-25(14-22)35-17-28(37)38)31-33(32,29(23)30(26)42-31)12-13-36(27)18-21-6-7-21/h3-5,8-9,14,21,24,27,31,35H,6-7,10-13,15-20H2,1-2H3,(H,37,38)/t24-,27-,31-,32?,33?,34?/m1/s1
• InChIKey: GYODLKSSDRIOEM-PRUORCSSSA-N
• XLogP: 4.63
• TPSA: 89.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	574.72
LogP ≤ 5	4.63
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[(6R,14R,16R)-5-(cyclopropylmethyl)-11,15-dimethoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-16-yl]methoxymethyl]anilino]acetic acid?

The IUPAC name of 2-[3-[[(6R,14R,16R)-5-(cyclopropylmethyl)-11,15-dimethoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-16-yl]methoxymethyl]anilino]acetic acid (CID 56949052) is 2-[3-[[(6R,14R,16R)-5-(cyclopropylmethyl)-11,15-dimethoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-16-yl]methoxymethyl]anilino]acetic acid.

What is the SMILES notation for 2-[3-[[(6R,14R,16R)-5-(cyclopropylmethyl)-11,15-dimethoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-16-yl]methoxymethyl]anilino]acetic acid?

The canonical SMILES for 2-[3-[[(6R,14R,16R)-5-(cyclopropylmethyl)-11,15-dimethoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-16-yl]methoxymethyl]anilino]acetic acid is COc1ccc2c3c1O[C@H]1C4(OC)CCC5(C[C@@H]4COCc4cccc(NCC(=O)O)c4)[C@@H](C2)N(CC2CC2)CCC315.

What is the InChIKey of 2-[3-[[(6R,14R,16R)-5-(cyclopropylmethyl)-11,15-dimethoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-16-yl]methoxymethyl]anilino]acetic acid?

The InChIKey is GYODLKSSDRIOEM-PRUORCSSSA-N. The full InChI is InChI=1S/C34H42N2O6/c1-39-26-9-8-23-15-27-32-10-11-34(40-2,24(16-32)20-41-19-22-4-3-5-25(14-22)35-17-28(37)38)31-33(32,29(23)30(26)42-31)12-13-36(27)18-21-6-7-21/h3-5,8-9,14,21,24,27,31,35H,6-7,10-13,15-20H2,1-2H3,(H,37,38)/t24-,27-,31-,32?,33?,34?/m1/s1.

What are the key properties of 2-[3-[[(6R,14R,16R)-5-(cyclopropylmethyl)-11,15-dimethoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-16-yl]methoxymethyl]anilino]acetic acid?

2-[3-[[(6R,14R,16R)-5-(cyclopropylmethyl)-11,15-dimethoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-16-yl]methoxymethyl]anilino]acetic acid has a molecular weight of 574.72 g/mol, XLogP of 4.63, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[[(6R,14R,16R)-5-(cyclopropylmethyl)-11,15-dimethoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-16-yl]methoxymethyl]anilino]acetic acid is sourced from PubChem (CID 56949052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).