methyl N-[2-[[17-[2-[[[(2R)-2-amino-2-phenylacetyl]-propylamino]methyl]-1H-imidazol-5-yl]-21-oxa-5,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),5,9,11,14(19),15,17-nonaen-6-yl]methyl-butylamino]-2-oxoethyl]carbamate

C42H46N8O5 — CID 139302490

About methyl N-[2-[[17-[2-[[[(2R)-2-amino-2-phenylacetyl]-propylamino]methyl]-1H-imidazol-5-yl]-21-oxa-5,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),5,9,11,14(19),15,17-nonaen-6-yl]methyl-butylamino]-2-oxoethyl]carbamate

methyl N-[2-[[17-[2-[[[(2R)-2-amino-2-phenylacetyl]-propylamino]methyl]-1H-imidazol-5-yl]-21-oxa-5,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),5,9,11,14(19),15,17-nonaen-6-yl]methyl-butylamino]-2-oxoethyl]carbamate (PubChem CID 139302490) has the molecular formula C42H46N8O5 and a molecular weight of 742.88 g/mol. Its IUPAC name is methyl N-[2-[[17-[2-[[[(2R)-2-amino-2-phenylacetyl]-propylamino]methyl]-1H-imidazol-5-yl]-21-oxa-5,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),5,9,11,14(19),15,17-nonaen-6-yl]methyl-butylamino]-2-oxoethyl]carbamate.

Molecular Properties

• Compound Name: methyl N-[2-[[17-[2-[[[(2R)-2-amino-2-phenylacetyl]-propylamino]methyl]-1H-imidazol-5-yl]-21-oxa-5,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),5,9,11,14(19),15,17-nonaen-6-yl]methyl-butylamino]-2-oxoethyl]carbamate
• PubChem CID: 139302490
• Molecular Formula: C42H46N8O5
• Molecular Weight: 742.88 g/mol
• Exact Mass: 742.36
• IUPAC Name: methyl N-[2-[[17-[2-[[[(2R)-2-amino-2-phenylacetyl]-propylamino]methyl]-1H-imidazol-5-yl]-21-oxa-5,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),5,9,11,14(19),15,17-nonaen-6-yl]methyl-butylamino]-2-oxoethyl]carbamate
• SMILES: CCCCN(Cc1nc2c(ccc3cc4c(cc32)OCc2cc(-c3cnc(CN(CCC)C(=O)[C@H](N)c5ccccc5)[nH]3)ccc2-4)[nH]1)C(=O)CNC(=O)OC
• InChI: InChI=1S/C42H46N8O5/c1-4-6-17-49(38(51)22-45-42(53)54-3)24-37-46-33-15-13-27-19-32-30-14-12-28(18-29(30)25-55-35(32)20-31(27)40(33)48-37)34-21-44-36(47-34)23-50(16-5-2)41(52)39(43)26-10-8-7-9-11-26/h7-15,18-21,39H,4-6,16-17,22-25,43H2,1-3H3,(H,44,47)(H,45,53)(H,46,48)/t39-/m1/s1
• InChIKey: IWRXRSHCGJMOBE-LDLOPFEMSA-N
• XLogP: 6.59
• TPSA: 171.56 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	742.88
LogP ≤ 5	6.59
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl N-[2-[[17-[2-[[[(2R)-2-amino-2-phenylacetyl]-propylamino]methyl]-1H-imidazol-5-yl]-21-oxa-5,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),5,9,11,14(19),15,17-nonaen-6-yl]methyl-butylamino]-2-oxoethyl]carbamate?

The IUPAC name of methyl N-[2-[[17-[2-[[[(2R)-2-amino-2-phenylacetyl]-propylamino]methyl]-1H-imidazol-5-yl]-21-oxa-5,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),5,9,11,14(19),15,17-nonaen-6-yl]methyl-butylamino]-2-oxoethyl]carbamate (CID 139302490) is methyl N-[2-[[17-[2-[[[(2R)-2-amino-2-phenylacetyl]-propylamino]methyl]-1H-imidazol-5-yl]-21-oxa-5,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),5,9,11,14(19),15,17-nonaen-6-yl]methyl-butylamino]-2-oxoethyl]carbamate.

What is the SMILES notation for methyl N-[2-[[17-[2-[[[(2R)-2-amino-2-phenylacetyl]-propylamino]methyl]-1H-imidazol-5-yl]-21-oxa-5,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),5,9,11,14(19),15,17-nonaen-6-yl]methyl-butylamino]-2-oxoethyl]carbamate?

The canonical SMILES for methyl N-[2-[[17-[2-[[[(2R)-2-amino-2-phenylacetyl]-propylamino]methyl]-1H-imidazol-5-yl]-21-oxa-5,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),5,9,11,14(19),15,17-nonaen-6-yl]methyl-butylamino]-2-oxoethyl]carbamate is CCCCN(Cc1nc2c(ccc3cc4c(cc32)OCc2cc(-c3cnc(CN(CCC)C(=O)[C@H](N)c5ccccc5)[nH]3)ccc2-4)[nH]1)C(=O)CNC(=O)OC.

What is the InChIKey of methyl N-[2-[[17-[2-[[[(2R)-2-amino-2-phenylacetyl]-propylamino]methyl]-1H-imidazol-5-yl]-21-oxa-5,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),5,9,11,14(19),15,17-nonaen-6-yl]methyl-butylamino]-2-oxoethyl]carbamate?

The InChIKey is IWRXRSHCGJMOBE-LDLOPFEMSA-N. The full InChI is InChI=1S/C42H46N8O5/c1-4-6-17-49(38(51)22-45-42(53)54-3)24-37-46-33-15-13-27-19-32-30-14-12-28(18-29(30)25-55-35(32)20-31(27)40(33)48-37)34-21-44-36(47-34)23-50(16-5-2)41(52)39(43)26-10-8-7-9-11-26/h7-15,18-21,39H,4-6,16-17,22-25,43H2,1-3H3,(H,44,47)(H,45,53)(H,46,48)/t39-/m1/s1.

What are the key properties of methyl N-[2-[[17-[2-[[[(2R)-2-amino-2-phenylacetyl]-propylamino]methyl]-1H-imidazol-5-yl]-21-oxa-5,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),5,9,11,14(19),15,17-nonaen-6-yl]methyl-butylamino]-2-oxoethyl]carbamate?

methyl N-[2-[[17-[2-[[[(2R)-2-amino-2-phenylacetyl]-propylamino]methyl]-1H-imidazol-5-yl]-21-oxa-5,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),5,9,11,14(19),15,17-nonaen-6-yl]methyl-butylamino]-2-oxoethyl]carbamate has a molecular weight of 742.88 g/mol, XLogP of 6.59, 14 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[2-[[17-[2-[[[(2R)-2-amino-2-phenylacetyl]-propylamino]methyl]-1H-imidazol-5-yl]-21-oxa-5,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),5,9,11,14(19),15,17-nonaen-6-yl]methyl-butylamino]-2-oxoethyl]carbamate is sourced from PubChem (CID 139302490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).