methyl N-[(2S)-1-[[5-[6-[[[(2S)-butan-2-yl]-[2-(methoxycarbonylamino)acetyl]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-(2-methylpropyl)amino]-1-oxobutan-2-yl]carbamate

C41H50N8O7 — CID 139299387

About methyl N-[(2S)-1-[[5-[6-[[[(2S)-butan-2-yl]-[2-(methoxycarbonylamino)acetyl]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-(2-methylpropyl)amino]-1-oxobutan-2-yl]carbamate

methyl N-[(2S)-1-[[5-[6-[[[(2S)-butan-2-yl]-[2-(methoxycarbonylamino)acetyl]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-(2-methylpropyl)amino]-1-oxobutan-2-yl]carbamate (PubChem CID 139299387) has the molecular formula C41H50N8O7 and a molecular weight of 766.90 g/mol. Its IUPAC name is methyl N-[(2S)-1-[[5-[6-[[[(2S)-butan-2-yl]-[2-(methoxycarbonylamino)acetyl]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-(2-methylpropyl)amino]-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(2S)-1-[[5-[6-[[[(2S)-butan-2-yl]-[2-(methoxycarbonylamino)acetyl]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-(2-methylpropyl)amino]-1-oxobutan-2-yl]carbamate
• PubChem CID: 139299387
• Molecular Formula: C41H50N8O7
• Molecular Weight: 766.90 g/mol
• Exact Mass: 766.38
• IUPAC Name: methyl N-[(2S)-1-[[5-[6-[[[(2S)-butan-2-yl]-[2-(methoxycarbonylamino)acetyl]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-(2-methylpropyl)amino]-1-oxobutan-2-yl]carbamate
• SMILES: CC[C@H](NC(=O)OC)C(=O)N(Cc1ncc(-c2ccc3c(c2)COc2cc4c(ccc5[nH]c(CN(C(=O)CNC(=O)OC)[C@@H](C)CC)nc54)cc2-3)[nH]1)CC(C)C
• InChI: InChI=1S/C41H50N8O7/c1-8-24(5)49(37(50)18-43-40(52)54-6)21-36-44-32-13-11-25-15-30-28-12-10-26(14-27(28)22-56-34(30)16-29(25)38(32)47-36)33-17-42-35(45-33)20-48(19-23(3)4)39(51)31(9-2)46-41(53)55-7/h10-17,23-24,31H,8-9,18-22H2,1-7H3,(H,42,45)(H,43,52)(H,44,47)(H,46,53)/t24-,31-/m0/s1
• InChIKey: XOHHBETUKAGWHJ-DLLPINGYSA-N
• XLogP: 6.27
• TPSA: 183.87 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	766.90
LogP ≤ 5	6.27
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-1-[[5-[6-[[[(2S)-butan-2-yl]-[2-(methoxycarbonylamino)acetyl]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-(2-methylpropyl)amino]-1-oxobutan-2-yl]carbamate?

The IUPAC name of methyl N-[(2S)-1-[[5-[6-[[[(2S)-butan-2-yl]-[2-(methoxycarbonylamino)acetyl]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-(2-methylpropyl)amino]-1-oxobutan-2-yl]carbamate (CID 139299387) is methyl N-[(2S)-1-[[5-[6-[[[(2S)-butan-2-yl]-[2-(methoxycarbonylamino)acetyl]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-(2-methylpropyl)amino]-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for methyl N-[(2S)-1-[[5-[6-[[[(2S)-butan-2-yl]-[2-(methoxycarbonylamino)acetyl]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-(2-methylpropyl)amino]-1-oxobutan-2-yl]carbamate?

The canonical SMILES for methyl N-[(2S)-1-[[5-[6-[[[(2S)-butan-2-yl]-[2-(methoxycarbonylamino)acetyl]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-(2-methylpropyl)amino]-1-oxobutan-2-yl]carbamate is CC[C@H](NC(=O)OC)C(=O)N(Cc1ncc(-c2ccc3c(c2)COc2cc4c(ccc5[nH]c(CN(C(=O)CNC(=O)OC)[C@@H](C)CC)nc54)cc2-3)[nH]1)CC(C)C.

What is the InChIKey of methyl N-[(2S)-1-[[5-[6-[[[(2S)-butan-2-yl]-[2-(methoxycarbonylamino)acetyl]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-(2-methylpropyl)amino]-1-oxobutan-2-yl]carbamate?

The InChIKey is XOHHBETUKAGWHJ-DLLPINGYSA-N. The full InChI is InChI=1S/C41H50N8O7/c1-8-24(5)49(37(50)18-43-40(52)54-6)21-36-44-32-13-11-25-15-30-28-12-10-26(14-27(28)22-56-34(30)16-29(25)38(32)47-36)33-17-42-35(45-33)20-48(19-23(3)4)39(51)31(9-2)46-41(53)55-7/h10-17,23-24,31H,8-9,18-22H2,1-7H3,(H,42,45)(H,43,52)(H,44,47)(H,46,53)/t24-,31-/m0/s1.

What are the key properties of methyl N-[(2S)-1-[[5-[6-[[[(2S)-butan-2-yl]-[2-(methoxycarbonylamino)acetyl]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-(2-methylpropyl)amino]-1-oxobutan-2-yl]carbamate?

methyl N-[(2S)-1-[[5-[6-[[[(2S)-butan-2-yl]-[2-(methoxycarbonylamino)acetyl]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-(2-methylpropyl)amino]-1-oxobutan-2-yl]carbamate has a molecular weight of 766.90 g/mol, XLogP of 6.27, 14 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(2S)-1-[[5-[6-[[[(2S)-butan-2-yl]-[2-(methoxycarbonylamino)acetyl]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-(2-methylpropyl)amino]-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 139299387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).