methyl N-[(3R)-3-methoxy-1-[(2S)-2-[5-[6-[(1S)-1-[[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]-propylamino]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]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate

C44H54N8O9 — CID 155196134

About methyl N-[(3R)-3-methoxy-1-[(2S)-2-[5-[6-[(1S)-1-[[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]-propylamino]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]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate

methyl N-[(3R)-3-methoxy-1-[(2S)-2-[5-[6-[(1S)-1-[[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]-propylamino]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]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate (PubChem CID 155196134) has the molecular formula C44H54N8O9 and a molecular weight of 838.96 g/mol. Its IUPAC name is methyl N-[(3R)-3-methoxy-1-[(2S)-2-[5-[6-[(1S)-1-[[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]-propylamino]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]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(3R)-3-methoxy-1-[(2S)-2-[5-[6-[(1S)-1-[[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]-propylamino]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]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate
• PubChem CID: 155196134
• Molecular Formula: C44H54N8O9
• Molecular Weight: 838.96 g/mol
• Exact Mass: 838.40
• IUPAC Name: methyl N-[(3R)-3-methoxy-1-[(2S)-2-[5-[6-[(1S)-1-[[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]-propylamino]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]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate
• SMILES: CCCN(C(=O)[C@@H](NC(=O)OC)[C@@H](C)OC)[C@@H](C)c1nc2c(ccc3cc4c(cc32)OCc2cc(-c3cnc([C@@H]5CCCN5C(=O)C(NC(=O)OC)[C@@H](C)OC)[nH]3)ccc2-4)[nH]1
• InChI: InChI=1S/C44H54N8O9/c1-9-16-51(41(53)36(24(3)57-5)49-43(55)59-7)23(2)39-46-32-15-13-26-19-31-29-14-12-27(18-28(29)22-61-35(31)20-30(26)38(32)48-39)33-21-45-40(47-33)34-11-10-17-52(34)42(54)37(25(4)58-6)50-44(56)60-8/h12-15,18-21,23-25,34,36-37H,9-11,16-17,22H2,1-8H3,(H,45,47)(H,46,48)(H,49,55)(H,50,56)/t23-,24+,25+,34-,36-,37?/m0/s1
• InChIKey: APAAJBYHUPHJRJ-XODDTZDDSA-N
• XLogP: 6.15
• TPSA: 202.33 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 14
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	838.96
LogP ≤ 5	6.15
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of methyl N-[(3R)-3-methoxy-1-[(2S)-2-[5-[6-[(1S)-1-[[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]-propylamino]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]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate?

The IUPAC name of methyl N-[(3R)-3-methoxy-1-[(2S)-2-[5-[6-[(1S)-1-[[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]-propylamino]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]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate (CID 155196134) is methyl N-[(3R)-3-methoxy-1-[(2S)-2-[5-[6-[(1S)-1-[[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]-propylamino]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]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for methyl N-[(3R)-3-methoxy-1-[(2S)-2-[5-[6-[(1S)-1-[[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]-propylamino]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]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate?

The canonical SMILES for methyl N-[(3R)-3-methoxy-1-[(2S)-2-[5-[6-[(1S)-1-[[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]-propylamino]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]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate is CCCN(C(=O)[C@@H](NC(=O)OC)[C@@H](C)OC)[C@@H](C)c1nc2c(ccc3cc4c(cc32)OCc2cc(-c3cnc([C@@H]5CCCN5C(=O)C(NC(=O)OC)[C@@H](C)OC)[nH]3)ccc2-4)[nH]1.

What is the InChIKey of methyl N-[(3R)-3-methoxy-1-[(2S)-2-[5-[6-[(1S)-1-[[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]-propylamino]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]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate?

The InChIKey is APAAJBYHUPHJRJ-XODDTZDDSA-N. The full InChI is InChI=1S/C44H54N8O9/c1-9-16-51(41(53)36(24(3)57-5)49-43(55)59-7)23(2)39-46-32-15-13-26-19-31-29-14-12-27(18-28(29)22-61-35(31)20-30(26)38(32)48-39)33-21-45-40(47-33)34-11-10-17-52(34)42(54)37(25(4)58-6)50-44(56)60-8/h12-15,18-21,23-25,34,36-37H,9-11,16-17,22H2,1-8H3,(H,45,47)(H,46,48)(H,49,55)(H,50,56)/t23-,24+,25+,34-,36-,37?/m0/s1.

What are the key properties of methyl N-[(3R)-3-methoxy-1-[(2S)-2-[5-[6-[(1S)-1-[[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]-propylamino]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]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate?

methyl N-[(3R)-3-methoxy-1-[(2S)-2-[5-[6-[(1S)-1-[[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]-propylamino]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]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate has a molecular weight of 838.96 g/mol, XLogP of 6.15, 14 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(3R)-3-methoxy-1-[(2S)-2-[5-[6-[(1S)-1-[[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]-propylamino]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]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 155196134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).