methyl N-[(2S)-1-[[(1S)-1-[5-[6-[(1S)-1-[[(2S)-butan-2-yl]-[(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]amino]ethyl]-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]ethyl]-[(3R)-4-methylheptan-3-yl]amino]-1-oxopropan-2-yl]carbamate

C51H68N8O8 — CID 138613359

About methyl N-[(2S)-1-[[(1S)-1-[5-[6-[(1S)-1-[[(2S)-butan-2-yl]-[(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]amino]ethyl]-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]ethyl]-[(3R)-4-methylheptan-3-yl]amino]-1-oxopropan-2-yl]carbamate

methyl N-[(2S)-1-[[(1S)-1-[5-[6-[(1S)-1-[[(2S)-butan-2-yl]-[(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]amino]ethyl]-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]ethyl]-[(3R)-4-methylheptan-3-yl]amino]-1-oxopropan-2-yl]carbamate (PubChem CID 138613359) has the molecular formula C51H68N8O8 and a molecular weight of 921.15 g/mol. Its IUPAC name is methyl N-[(2S)-1-[[(1S)-1-[5-[6-[(1S)-1-[[(2S)-butan-2-yl]-[(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]amino]ethyl]-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]ethyl]-[(3R)-4-methylheptan-3-yl]amino]-1-oxopropan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(2S)-1-[[(1S)-1-[5-[6-[(1S)-1-[[(2S)-butan-2-yl]-[(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]amino]ethyl]-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]ethyl]-[(3R)-4-methylheptan-3-yl]amino]-1-oxopropan-2-yl]carbamate
• PubChem CID: 138613359
• Molecular Formula: C51H68N8O8
• Molecular Weight: 921.15 g/mol
• Exact Mass: 920.52
• IUPAC Name: methyl N-[(2S)-1-[[(1S)-1-[5-[6-[(1S)-1-[[(2S)-butan-2-yl]-[(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]amino]ethyl]-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]ethyl]-[(3R)-4-methylheptan-3-yl]amino]-1-oxopropan-2-yl]carbamate
• SMILES: CCCC(C)[C@@H](CC)N(C(=O)[C@H](C)NC(=O)OC)[C@@H](C)c1ncc(-c2ccc3c(c2)COc2cc4c(ccc5[nH]c([C@H](C)N(C(=O)[C@@H](NC(=O)OC)C6CCOCC6)[C@@H](C)CC)nc54)cc2-3)[nH]1
• InChI: InChI=1S/C51H68N8O8/c1-11-14-28(4)42(13-3)59(48(60)30(6)53-50(62)64-9)31(7)46-52-26-41(55-46)35-15-17-37-36(23-35)27-67-43-25-38-34(24-39(37)43)16-18-40-45(38)56-47(54-40)32(8)58(29(5)12-2)49(61)44(57-51(63)65-10)33-19-21-66-22-20-33/h15-18,23-26,28-33,42,44H,11-14,19-22,27H2,1-10H3,(H,52,55)(H,53,62)(H,54,56)(H,57,63)/t28?,29-,30-,31-,32-,42+,44-/m0/s1
• InChIKey: WYQGBSCIXPIWDM-ZIEYQKFBSA-N
• XLogP: 9.35
• TPSA: 193.10 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 17
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	921.15
LogP ≤ 5	9.35
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-1-[[(1S)-1-[5-[6-[(1S)-1-[[(2S)-butan-2-yl]-[(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]amino]ethyl]-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]ethyl]-[(3R)-4-methylheptan-3-yl]amino]-1-oxopropan-2-yl]carbamate?

The IUPAC name of methyl N-[(2S)-1-[[(1S)-1-[5-[6-[(1S)-1-[[(2S)-butan-2-yl]-[(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]amino]ethyl]-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]ethyl]-[(3R)-4-methylheptan-3-yl]amino]-1-oxopropan-2-yl]carbamate (CID 138613359) is methyl N-[(2S)-1-[[(1S)-1-[5-[6-[(1S)-1-[[(2S)-butan-2-yl]-[(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]amino]ethyl]-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]ethyl]-[(3R)-4-methylheptan-3-yl]amino]-1-oxopropan-2-yl]carbamate.

What is the SMILES notation for methyl N-[(2S)-1-[[(1S)-1-[5-[6-[(1S)-1-[[(2S)-butan-2-yl]-[(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]amino]ethyl]-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]ethyl]-[(3R)-4-methylheptan-3-yl]amino]-1-oxopropan-2-yl]carbamate?

The canonical SMILES for methyl N-[(2S)-1-[[(1S)-1-[5-[6-[(1S)-1-[[(2S)-butan-2-yl]-[(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]amino]ethyl]-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]ethyl]-[(3R)-4-methylheptan-3-yl]amino]-1-oxopropan-2-yl]carbamate is CCCC(C)[C@@H](CC)N(C(=O)[C@H](C)NC(=O)OC)[C@@H](C)c1ncc(-c2ccc3c(c2)COc2cc4c(ccc5[nH]c([C@H](C)N(C(=O)[C@@H](NC(=O)OC)C6CCOCC6)[C@@H](C)CC)nc54)cc2-3)[nH]1.

What is the InChIKey of methyl N-[(2S)-1-[[(1S)-1-[5-[6-[(1S)-1-[[(2S)-butan-2-yl]-[(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]amino]ethyl]-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]ethyl]-[(3R)-4-methylheptan-3-yl]amino]-1-oxopropan-2-yl]carbamate?

The InChIKey is WYQGBSCIXPIWDM-ZIEYQKFBSA-N. The full InChI is InChI=1S/C51H68N8O8/c1-11-14-28(4)42(13-3)59(48(60)30(6)53-50(62)64-9)31(7)46-52-26-41(55-46)35-15-17-37-36(23-35)27-67-43-25-38-34(24-39(37)43)16-18-40-45(38)56-47(54-40)32(8)58(29(5)12-2)49(61)44(57-51(63)65-10)33-19-21-66-22-20-33/h15-18,23-26,28-33,42,44H,11-14,19-22,27H2,1-10H3,(H,52,55)(H,53,62)(H,54,56)(H,57,63)/t28?,29-,30-,31-,32-,42+,44-/m0/s1.

What are the key properties of methyl N-[(2S)-1-[[(1S)-1-[5-[6-[(1S)-1-[[(2S)-butan-2-yl]-[(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]amino]ethyl]-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]ethyl]-[(3R)-4-methylheptan-3-yl]amino]-1-oxopropan-2-yl]carbamate?

methyl N-[(2S)-1-[[(1S)-1-[5-[6-[(1S)-1-[[(2S)-butan-2-yl]-[(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]amino]ethyl]-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]ethyl]-[(3R)-4-methylheptan-3-yl]amino]-1-oxopropan-2-yl]carbamate has a molecular weight of 921.15 g/mol, XLogP of 9.35, 17 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(2S)-1-[[(1S)-1-[5-[6-[(1S)-1-[[(2S)-butan-2-yl]-[(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]amino]ethyl]-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]ethyl]-[(3R)-4-methylheptan-3-yl]amino]-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 138613359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).