methyl N-[(1S)-1-[(2R,6R)-2,6-dimethyloxan-4-yl]-2-[(2S)-2-[17-[2-[(2S)-1-[(2S)-2-[(2R,6R)-2,6-dimethyloxan-4-yl]-2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-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]pyrrolidin-1-yl]-2-oxoethyl]carbamate

C51H62N8O9 — CID 90244658

About methyl N-[(1S)-1-[(2R,6R)-2,6-dimethyloxan-4-yl]-2-[(2S)-2-[17-[2-[(2S)-1-[(2S)-2-[(2R,6R)-2,6-dimethyloxan-4-yl]-2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-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]pyrrolidin-1-yl]-2-oxoethyl]carbamate

methyl N-[(1S)-1-[(2R,6R)-2,6-dimethyloxan-4-yl]-2-[(2S)-2-[17-[2-[(2S)-1-[(2S)-2-[(2R,6R)-2,6-dimethyloxan-4-yl]-2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-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]pyrrolidin-1-yl]-2-oxoethyl]carbamate (PubChem CID 90244658) has the molecular formula C51H62N8O9 and a molecular weight of 931.10 g/mol. Its IUPAC name is methyl N-[(1S)-1-[(2R,6R)-2,6-dimethyloxan-4-yl]-2-[(2S)-2-[17-[2-[(2S)-1-[(2S)-2-[(2R,6R)-2,6-dimethyloxan-4-yl]-2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-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]pyrrolidin-1-yl]-2-oxoethyl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(1S)-1-[(2R,6R)-2,6-dimethyloxan-4-yl]-2-[(2S)-2-[17-[2-[(2S)-1-[(2S)-2-[(2R,6R)-2,6-dimethyloxan-4-yl]-2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-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]pyrrolidin-1-yl]-2-oxoethyl]carbamate
• PubChem CID: 90244658
• Molecular Formula: C51H62N8O9
• Molecular Weight: 931.10 g/mol
• Exact Mass: 930.46
• IUPAC Name: methyl N-[(1S)-1-[(2R,6R)-2,6-dimethyloxan-4-yl]-2-[(2S)-2-[17-[2-[(2S)-1-[(2S)-2-[(2R,6R)-2,6-dimethyloxan-4-yl]-2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-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]pyrrolidin-1-yl]-2-oxoethyl]carbamate
• SMILES: COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc3c(c2)COc2cc4c(ccc5[nH]c([C@@H]6CCCN6C(=O)[C@@H](NC(=O)OC)C6C[C@@H](C)O[C@H](C)C6)nc54)cc2-3)[nH]1)C1C[C@@H](C)O[C@H](C)C1
• InChI: InChI=1S/C51H62N8O9/c1-26-17-32(18-27(2)67-26)43(56-50(62)64-5)48(60)58-15-7-9-40(58)46-52-24-39(54-46)31-11-13-35-34(21-31)25-66-42-23-36-30(22-37(35)42)12-14-38-45(36)55-47(53-38)41-10-8-16-59(41)49(61)44(57-51(63)65-6)33-19-28(3)68-29(4)20-33/h11-14,21-24,26-29,32-33,40-41,43-44H,7-10,15-20,25H2,1-6H3,(H,52,54)(H,53,55)(H,56,62)(H,57,63)/t26-,27-,28-,29-,40+,41+,43+,44+/m1/s1
• InChIKey: ADVUAWZNMGVELP-BRRMUYERSA-N
• XLogP: 7.85
• TPSA: 202.33 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	931.10
LogP ≤ 5	7.85
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of methyl N-[(1S)-1-[(2R,6R)-2,6-dimethyloxan-4-yl]-2-[(2S)-2-[17-[2-[(2S)-1-[(2S)-2-[(2R,6R)-2,6-dimethyloxan-4-yl]-2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-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]pyrrolidin-1-yl]-2-oxoethyl]carbamate?

The IUPAC name of methyl N-[(1S)-1-[(2R,6R)-2,6-dimethyloxan-4-yl]-2-[(2S)-2-[17-[2-[(2S)-1-[(2S)-2-[(2R,6R)-2,6-dimethyloxan-4-yl]-2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-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]pyrrolidin-1-yl]-2-oxoethyl]carbamate (CID 90244658) is methyl N-[(1S)-1-[(2R,6R)-2,6-dimethyloxan-4-yl]-2-[(2S)-2-[17-[2-[(2S)-1-[(2S)-2-[(2R,6R)-2,6-dimethyloxan-4-yl]-2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-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]pyrrolidin-1-yl]-2-oxoethyl]carbamate.

What is the SMILES notation for methyl N-[(1S)-1-[(2R,6R)-2,6-dimethyloxan-4-yl]-2-[(2S)-2-[17-[2-[(2S)-1-[(2S)-2-[(2R,6R)-2,6-dimethyloxan-4-yl]-2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-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]pyrrolidin-1-yl]-2-oxoethyl]carbamate?

The canonical SMILES for methyl N-[(1S)-1-[(2R,6R)-2,6-dimethyloxan-4-yl]-2-[(2S)-2-[17-[2-[(2S)-1-[(2S)-2-[(2R,6R)-2,6-dimethyloxan-4-yl]-2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-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]pyrrolidin-1-yl]-2-oxoethyl]carbamate is COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc3c(c2)COc2cc4c(ccc5[nH]c([C@@H]6CCCN6C(=O)[C@@H](NC(=O)OC)C6C[C@@H](C)O[C@H](C)C6)nc54)cc2-3)[nH]1)C1C[C@@H](C)O[C@H](C)C1.

What is the InChIKey of methyl N-[(1S)-1-[(2R,6R)-2,6-dimethyloxan-4-yl]-2-[(2S)-2-[17-[2-[(2S)-1-[(2S)-2-[(2R,6R)-2,6-dimethyloxan-4-yl]-2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-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]pyrrolidin-1-yl]-2-oxoethyl]carbamate?

The InChIKey is ADVUAWZNMGVELP-BRRMUYERSA-N. The full InChI is InChI=1S/C51H62N8O9/c1-26-17-32(18-27(2)67-26)43(56-50(62)64-5)48(60)58-15-7-9-40(58)46-52-24-39(54-46)31-11-13-35-34(21-31)25-66-42-23-36-30(22-37(35)42)12-14-38-45(36)55-47(53-38)41-10-8-16-59(41)49(61)44(57-51(63)65-6)33-19-28(3)68-29(4)20-33/h11-14,21-24,26-29,32-33,40-41,43-44H,7-10,15-20,25H2,1-6H3,(H,52,54)(H,53,55)(H,56,62)(H,57,63)/t26-,27-,28-,29-,40+,41+,43+,44+/m1/s1.

What are the key properties of methyl N-[(1S)-1-[(2R,6R)-2,6-dimethyloxan-4-yl]-2-[(2S)-2-[17-[2-[(2S)-1-[(2S)-2-[(2R,6R)-2,6-dimethyloxan-4-yl]-2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-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]pyrrolidin-1-yl]-2-oxoethyl]carbamate?

methyl N-[(1S)-1-[(2R,6R)-2,6-dimethyloxan-4-yl]-2-[(2S)-2-[17-[2-[(2S)-1-[(2S)-2-[(2R,6R)-2,6-dimethyloxan-4-yl]-2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-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]pyrrolidin-1-yl]-2-oxoethyl]carbamate has a molecular weight of 931.10 g/mol, XLogP of 7.85, 9 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(1S)-1-[(2R,6R)-2,6-dimethyloxan-4-yl]-2-[(2S)-2-[17-[2-[(2S)-1-[(2S)-2-[(2R,6R)-2,6-dimethyloxan-4-yl]-2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-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]pyrrolidin-1-yl]-2-oxoethyl]carbamate is sourced from PubChem (CID 90244658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).