N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-15-(pyridin-2-ylmethyl)-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaene-5-carboxamide

C34H37N3O4 — CID 110072602

About N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-15-(pyridin-2-ylmethyl)-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaene-5-carboxamide

N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-15-(pyridin-2-ylmethyl)-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaene-5-carboxamide (PubChem CID 110072602) has the molecular formula C34H37N3O4 and a molecular weight of 551.69 g/mol. Its IUPAC name is N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-15-(pyridin-2-ylmethyl)-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaene-5-carboxamide.

Molecular Properties

• Compound Name: N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-15-(pyridin-2-ylmethyl)-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaene-5-carboxamide
• PubChem CID: 110072602
• Molecular Formula: C34H37N3O4
• Molecular Weight: 551.69 g/mol
• Exact Mass: 551.28
• IUPAC Name: N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-15-(pyridin-2-ylmethyl)-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaene-5-carboxamide
• SMILES: O=C(N[C@H](CO)Cc1ccccc1)c1ccc2c(c1)Cc1cccc(c1)CN(Cc1ccccn1)CCOCCO2
• InChI: InChI=1S/C34H37N3O4/c38-25-32(21-26-7-2-1-3-8-26)36-34(39)29-12-13-33-30(22-29)20-27-9-6-10-28(19-27)23-37(15-16-40-17-18-41-33)24-31-11-4-5-14-35-31/h1-14,19,22,32,38H,15-18,20-21,23-25H2,(H,36,39)/t32-/m0/s1
• InChIKey: YJBCSVSESNMFFB-YTTGMZPUSA-N
• XLogP: 4.42
• TPSA: 83.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	551.69
LogP ≤ 5	4.42
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-15-(pyridin-2-ylmethyl)-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaene-5-carboxamide?

The IUPAC name of N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-15-(pyridin-2-ylmethyl)-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaene-5-carboxamide (CID 110072602) is N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-15-(pyridin-2-ylmethyl)-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaene-5-carboxamide.

What is the SMILES notation for N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-15-(pyridin-2-ylmethyl)-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaene-5-carboxamide?

The canonical SMILES for N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-15-(pyridin-2-ylmethyl)-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaene-5-carboxamide is O=C(N[C@H](CO)Cc1ccccc1)c1ccc2c(c1)Cc1cccc(c1)CN(Cc1ccccn1)CCOCCO2.

What is the InChIKey of N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-15-(pyridin-2-ylmethyl)-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaene-5-carboxamide?

The InChIKey is YJBCSVSESNMFFB-YTTGMZPUSA-N. The full InChI is InChI=1S/C34H37N3O4/c38-25-32(21-26-7-2-1-3-8-26)36-34(39)29-12-13-33-30(22-29)20-27-9-6-10-28(19-27)23-37(15-16-40-17-18-41-33)24-31-11-4-5-14-35-31/h1-14,19,22,32,38H,15-18,20-21,23-25H2,(H,36,39)/t32-/m0/s1.

What are the key properties of N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-15-(pyridin-2-ylmethyl)-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaene-5-carboxamide?

N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-15-(pyridin-2-ylmethyl)-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaene-5-carboxamide has a molecular weight of 551.69 g/mol, XLogP of 4.42, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-15-(pyridin-2-ylmethyl)-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaene-5-carboxamide is sourced from PubChem (CID 110072602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).