methyl N-[(2S,3R)-1-[(2S)-2-[17-[2-[[[(2S)-butan-2-yl]-[(3R)-3-methylpentanoyl]amino]methyl]-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]-3-methyl-1-oxopentan-2-yl]carbamate

C44H55N7O5 — CID 146437858

About methyl N-[(2S,3R)-1-[(2S)-2-[17-[2-[[[(2S)-butan-2-yl]-[(3R)-3-methylpentanoyl]amino]methyl]-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]-3-methyl-1-oxopentan-2-yl]carbamate

methyl N-[(2S,3R)-1-[(2S)-2-[17-[2-[[[(2S)-butan-2-yl]-[(3R)-3-methylpentanoyl]amino]methyl]-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]-3-methyl-1-oxopentan-2-yl]carbamate (PubChem CID 146437858) has the molecular formula C44H55N7O5 and a molecular weight of 761.97 g/mol. Its IUPAC name is methyl N-[(2S,3R)-1-[(2S)-2-[17-[2-[[[(2S)-butan-2-yl]-[(3R)-3-methylpentanoyl]amino]methyl]-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]-3-methyl-1-oxopentan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(2S,3R)-1-[(2S)-2-[17-[2-[[[(2S)-butan-2-yl]-[(3R)-3-methylpentanoyl]amino]methyl]-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]-3-methyl-1-oxopentan-2-yl]carbamate
• PubChem CID: 146437858
• Molecular Formula: C44H55N7O5
• Molecular Weight: 761.97 g/mol
• Exact Mass: 761.43
• IUPAC Name: methyl N-[(2S,3R)-1-[(2S)-2-[17-[2-[[[(2S)-butan-2-yl]-[(3R)-3-methylpentanoyl]amino]methyl]-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]-3-methyl-1-oxopentan-2-yl]carbamate
• SMILES: CC[C@@H](C)CC(=O)N(Cc1ncc(-c2ccc3c(c2)COc2cc4c(ccc5[nH]c([C@@H]6CCCN6C(=O)[C@@H](NC(=O)OC)[C@H](C)CC)nc54)cc2-3)[nH]1)[C@@H](C)CC
• InChI: InChI=1S/C44H55N7O5/c1-8-25(4)18-39(52)51(27(6)10-3)23-38-45-22-35(46-38)29-13-15-31-30(19-29)24-56-37-21-32-28(20-33(31)37)14-16-34-41(32)48-42(47-34)36-12-11-17-50(36)43(53)40(26(5)9-2)49-44(54)55-7/h13-16,19-22,25-27,36,40H,8-12,17-18,23-24H2,1-7H3,(H,45,46)(H,47,48)(H,49,54)/t25-,26-,27+,36+,40+/m1/s1
• InChIKey: XESCXCPFUGWUBR-OTQIRDBHSA-N
• XLogP: 8.66
• TPSA: 145.54 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	761.97
LogP ≤ 5	8.66
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S,3R)-1-[(2S)-2-[17-[2-[[[(2S)-butan-2-yl]-[(3R)-3-methylpentanoyl]amino]methyl]-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]-3-methyl-1-oxopentan-2-yl]carbamate?

The IUPAC name of methyl N-[(2S,3R)-1-[(2S)-2-[17-[2-[[[(2S)-butan-2-yl]-[(3R)-3-methylpentanoyl]amino]methyl]-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]-3-methyl-1-oxopentan-2-yl]carbamate (CID 146437858) is methyl N-[(2S,3R)-1-[(2S)-2-[17-[2-[[[(2S)-butan-2-yl]-[(3R)-3-methylpentanoyl]amino]methyl]-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]-3-methyl-1-oxopentan-2-yl]carbamate.

What is the SMILES notation for methyl N-[(2S,3R)-1-[(2S)-2-[17-[2-[[[(2S)-butan-2-yl]-[(3R)-3-methylpentanoyl]amino]methyl]-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]-3-methyl-1-oxopentan-2-yl]carbamate?

The canonical SMILES for methyl N-[(2S,3R)-1-[(2S)-2-[17-[2-[[[(2S)-butan-2-yl]-[(3R)-3-methylpentanoyl]amino]methyl]-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]-3-methyl-1-oxopentan-2-yl]carbamate is CC[C@@H](C)CC(=O)N(Cc1ncc(-c2ccc3c(c2)COc2cc4c(ccc5[nH]c([C@@H]6CCCN6C(=O)[C@@H](NC(=O)OC)[C@H](C)CC)nc54)cc2-3)[nH]1)[C@@H](C)CC.

What is the InChIKey of methyl N-[(2S,3R)-1-[(2S)-2-[17-[2-[[[(2S)-butan-2-yl]-[(3R)-3-methylpentanoyl]amino]methyl]-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]-3-methyl-1-oxopentan-2-yl]carbamate?

The InChIKey is XESCXCPFUGWUBR-OTQIRDBHSA-N. The full InChI is InChI=1S/C44H55N7O5/c1-8-25(4)18-39(52)51(27(6)10-3)23-38-45-22-35(46-38)29-13-15-31-30(19-29)24-56-37-21-32-28(20-33(31)37)14-16-34-41(32)48-42(47-34)36-12-11-17-50(36)43(53)40(26(5)9-2)49-44(54)55-7/h13-16,19-22,25-27,36,40H,8-12,17-18,23-24H2,1-7H3,(H,45,46)(H,47,48)(H,49,54)/t25-,26-,27+,36+,40+/m1/s1.

What are the key properties of methyl N-[(2S,3R)-1-[(2S)-2-[17-[2-[[[(2S)-butan-2-yl]-[(3R)-3-methylpentanoyl]amino]methyl]-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]-3-methyl-1-oxopentan-2-yl]carbamate?

methyl N-[(2S,3R)-1-[(2S)-2-[17-[2-[[[(2S)-butan-2-yl]-[(3R)-3-methylpentanoyl]amino]methyl]-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]-3-methyl-1-oxopentan-2-yl]carbamate has a molecular weight of 761.97 g/mol, XLogP of 8.66, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(2S,3R)-1-[(2S)-2-[17-[2-[[[(2S)-butan-2-yl]-[(3R)-3-methylpentanoyl]amino]methyl]-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]-3-methyl-1-oxopentan-2-yl]carbamate is sourced from PubChem (CID 146437858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).