methyl N-[2-[[5-[6-[[[(2S)-butan-2-yl]-(2-formamidoacetyl)amino]methyl]-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-17-yl]-1H-imidazol-2-yl]methyl-propylamino]-2-oxoethyl]carbamate

C37H42N8O6 — CID 138613322

About methyl N-[2-[[5-[6-[[[(2S)-butan-2-yl]-(2-formamidoacetyl)amino]methyl]-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-17-yl]-1H-imidazol-2-yl]methyl-propylamino]-2-oxoethyl]carbamate

methyl N-[2-[[5-[6-[[[(2S)-butan-2-yl]-(2-formamidoacetyl)amino]methyl]-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-17-yl]-1H-imidazol-2-yl]methyl-propylamino]-2-oxoethyl]carbamate (PubChem CID 138613322) has the molecular formula C37H42N8O6 and a molecular weight of 694.79 g/mol. Its IUPAC name is methyl N-[2-[[5-[6-[[[(2S)-butan-2-yl]-(2-formamidoacetyl)amino]methyl]-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-17-yl]-1H-imidazol-2-yl]methyl-propylamino]-2-oxoethyl]carbamate.

Molecular Properties

• Compound Name: methyl N-[2-[[5-[6-[[[(2S)-butan-2-yl]-(2-formamidoacetyl)amino]methyl]-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-17-yl]-1H-imidazol-2-yl]methyl-propylamino]-2-oxoethyl]carbamate
• PubChem CID: 138613322
• Molecular Formula: C37H42N8O6
• Molecular Weight: 694.79 g/mol
• Exact Mass: 694.32
• IUPAC Name: methyl N-[2-[[5-[6-[[[(2S)-butan-2-yl]-(2-formamidoacetyl)amino]methyl]-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-17-yl]-1H-imidazol-2-yl]methyl-propylamino]-2-oxoethyl]carbamate
• SMILES: CCCN(Cc1ncc(-c2ccc3c(c2)COc2cc4c(ccc5[nH]c(CN(C(=O)CNC=O)[C@@H](C)CC)nc54)cc2-3)[nH]1)C(=O)CNC(=O)OC
• InChI: InChI=1S/C37H42N8O6/c1-5-11-44(34(47)17-40-37(49)50-4)18-32-39-15-30(42-32)24-7-9-26-25(12-24)20-51-31-14-27-23(13-28(26)31)8-10-29-36(27)43-33(41-29)19-45(22(3)6-2)35(48)16-38-21-46/h7-10,12-15,21-22H,5-6,11,16-20H2,1-4H3,(H,38,46)(H,39,42)(H,40,49)(H,41,43)/t22-/m0/s1
• InChIKey: LPFKHYFAMIWISD-QFIPXVFZSA-N
• XLogP: 4.63
• TPSA: 174.64 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	694.79
LogP ≤ 5	4.63
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl N-[2-[[5-[6-[[[(2S)-butan-2-yl]-(2-formamidoacetyl)amino]methyl]-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-17-yl]-1H-imidazol-2-yl]methyl-propylamino]-2-oxoethyl]carbamate?

The IUPAC name of methyl N-[2-[[5-[6-[[[(2S)-butan-2-yl]-(2-formamidoacetyl)amino]methyl]-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-17-yl]-1H-imidazol-2-yl]methyl-propylamino]-2-oxoethyl]carbamate (CID 138613322) is methyl N-[2-[[5-[6-[[[(2S)-butan-2-yl]-(2-formamidoacetyl)amino]methyl]-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-17-yl]-1H-imidazol-2-yl]methyl-propylamino]-2-oxoethyl]carbamate.

What is the SMILES notation for methyl N-[2-[[5-[6-[[[(2S)-butan-2-yl]-(2-formamidoacetyl)amino]methyl]-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-17-yl]-1H-imidazol-2-yl]methyl-propylamino]-2-oxoethyl]carbamate?

The canonical SMILES for methyl N-[2-[[5-[6-[[[(2S)-butan-2-yl]-(2-formamidoacetyl)amino]methyl]-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-17-yl]-1H-imidazol-2-yl]methyl-propylamino]-2-oxoethyl]carbamate is CCCN(Cc1ncc(-c2ccc3c(c2)COc2cc4c(ccc5[nH]c(CN(C(=O)CNC=O)[C@@H](C)CC)nc54)cc2-3)[nH]1)C(=O)CNC(=O)OC.

What is the InChIKey of methyl N-[2-[[5-[6-[[[(2S)-butan-2-yl]-(2-formamidoacetyl)amino]methyl]-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-17-yl]-1H-imidazol-2-yl]methyl-propylamino]-2-oxoethyl]carbamate?

The InChIKey is LPFKHYFAMIWISD-QFIPXVFZSA-N. The full InChI is InChI=1S/C37H42N8O6/c1-5-11-44(34(47)17-40-37(49)50-4)18-32-39-15-30(42-32)24-7-9-26-25(12-24)20-51-31-14-27-23(13-28(26)31)8-10-29-36(27)43-33(41-29)19-45(22(3)6-2)35(48)16-38-21-46/h7-10,12-15,21-22H,5-6,11,16-20H2,1-4H3,(H,38,46)(H,39,42)(H,40,49)(H,41,43)/t22-/m0/s1.

What are the key properties of methyl N-[2-[[5-[6-[[[(2S)-butan-2-yl]-(2-formamidoacetyl)amino]methyl]-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-17-yl]-1H-imidazol-2-yl]methyl-propylamino]-2-oxoethyl]carbamate?

methyl N-[2-[[5-[6-[[[(2S)-butan-2-yl]-(2-formamidoacetyl)amino]methyl]-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-17-yl]-1H-imidazol-2-yl]methyl-propylamino]-2-oxoethyl]carbamate has a molecular weight of 694.79 g/mol, XLogP of 4.63, 14 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[2-[[5-[6-[[[(2S)-butan-2-yl]-(2-formamidoacetyl)amino]methyl]-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-17-yl]-1H-imidazol-2-yl]methyl-propylamino]-2-oxoethyl]carbamate is sourced from PubChem (CID 138613322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).