methyl N-[(2S)-1-[(2S)-2-[5-[6-[(2S)-1-[(2R)-2-(4-cyclohexylphenyl)-2-(cyclopropanecarbonylamino)acetyl]pyrrolidin-2-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-17-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C54H60N8O6 — CID 134171453

About methyl N-[(2S)-1-[(2S)-2-[5-[6-[(2S)-1-[(2R)-2-(4-cyclohexylphenyl)-2-(cyclopropanecarbonylamino)acetyl]pyrrolidin-2-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-17-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

methyl N-[(2S)-1-[(2S)-2-[5-[6-[(2S)-1-[(2R)-2-(4-cyclohexylphenyl)-2-(cyclopropanecarbonylamino)acetyl]pyrrolidin-2-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-17-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 134171453) has the molecular formula C54H60N8O6 and a molecular weight of 917.12 g/mol. Its IUPAC name is methyl N-[(2S)-1-[(2S)-2-[5-[6-[(2S)-1-[(2R)-2-(4-cyclohexylphenyl)-2-(cyclopropanecarbonylamino)acetyl]pyrrolidin-2-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-17-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(2S)-1-[(2S)-2-[5-[6-[(2S)-1-[(2R)-2-(4-cyclohexylphenyl)-2-(cyclopropanecarbonylamino)acetyl]pyrrolidin-2-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-17-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 134171453
• Molecular Formula: C54H60N8O6
• Molecular Weight: 917.12 g/mol
• Exact Mass: 916.46
• IUPAC Name: methyl N-[(2S)-1-[(2S)-2-[5-[6-[(2S)-1-[(2R)-2-(4-cyclohexylphenyl)-2-(cyclopropanecarbonylamino)acetyl]pyrrolidin-2-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-17-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]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)C6CC6)c6ccc(C7CCCCC7)cc6)nc54)cc2-3)[nH]1)C(C)C
• InChI: InChI=1S/C54H60N8O6/c1-30(2)46(60-54(66)67-3)52(64)61-23-7-11-43(61)49-55-28-42(57-49)36-19-21-38-37(25-36)29-68-45-27-39-35(26-40(38)45)20-22-41-48(39)58-50(56-41)44-12-8-24-62(44)53(65)47(59-51(63)34-17-18-34)33-15-13-32(14-16-33)31-9-5-4-6-10-31/h13-16,19-22,25-28,30-31,34,43-44,46-47H,4-12,17-18,23-24,29H2,1-3H3,(H,55,57)(H,56,58)(H,59,63)(H,60,66)/t43-,44-,46-,47+/m0/s1
• InChIKey: DYADIWAXMTXSSU-MPMDTGICSA-N
• XLogP: 9.69
• TPSA: 174.64 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	917.12
LogP ≤ 5	9.69
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-1-[(2S)-2-[5-[6-[(2S)-1-[(2R)-2-(4-cyclohexylphenyl)-2-(cyclopropanecarbonylamino)acetyl]pyrrolidin-2-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-17-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of methyl N-[(2S)-1-[(2S)-2-[5-[6-[(2S)-1-[(2R)-2-(4-cyclohexylphenyl)-2-(cyclopropanecarbonylamino)acetyl]pyrrolidin-2-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-17-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 134171453) is methyl N-[(2S)-1-[(2S)-2-[5-[6-[(2S)-1-[(2R)-2-(4-cyclohexylphenyl)-2-(cyclopropanecarbonylamino)acetyl]pyrrolidin-2-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-17-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for methyl N-[(2S)-1-[(2S)-2-[5-[6-[(2S)-1-[(2R)-2-(4-cyclohexylphenyl)-2-(cyclopropanecarbonylamino)acetyl]pyrrolidin-2-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-17-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for methyl N-[(2S)-1-[(2S)-2-[5-[6-[(2S)-1-[(2R)-2-(4-cyclohexylphenyl)-2-(cyclopropanecarbonylamino)acetyl]pyrrolidin-2-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-17-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]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)C6CC6)c6ccc(C7CCCCC7)cc6)nc54)cc2-3)[nH]1)C(C)C.

What is the InChIKey of methyl N-[(2S)-1-[(2S)-2-[5-[6-[(2S)-1-[(2R)-2-(4-cyclohexylphenyl)-2-(cyclopropanecarbonylamino)acetyl]pyrrolidin-2-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-17-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The InChIKey is DYADIWAXMTXSSU-MPMDTGICSA-N. The full InChI is InChI=1S/C54H60N8O6/c1-30(2)46(60-54(66)67-3)52(64)61-23-7-11-43(61)49-55-28-42(57-49)36-19-21-38-37(25-36)29-68-45-27-39-35(26-40(38)45)20-22-41-48(39)58-50(56-41)44-12-8-24-62(44)53(65)47(59-51(63)34-17-18-34)33-15-13-32(14-16-33)31-9-5-4-6-10-31/h13-16,19-22,25-28,30-31,34,43-44,46-47H,4-12,17-18,23-24,29H2,1-3H3,(H,55,57)(H,56,58)(H,59,63)(H,60,66)/t43-,44-,46-,47+/m0/s1.

What are the key properties of methyl N-[(2S)-1-[(2S)-2-[5-[6-[(2S)-1-[(2R)-2-(4-cyclohexylphenyl)-2-(cyclopropanecarbonylamino)acetyl]pyrrolidin-2-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-17-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

methyl N-[(2S)-1-[(2S)-2-[5-[6-[(2S)-1-[(2R)-2-(4-cyclohexylphenyl)-2-(cyclopropanecarbonylamino)acetyl]pyrrolidin-2-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-17-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 917.12 g/mol, XLogP of 9.69, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(2S)-1-[(2S)-2-[5-[6-[(2S)-1-[(2R)-2-(4-cyclohexylphenyl)-2-(cyclopropanecarbonylamino)acetyl]pyrrolidin-2-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-17-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 134171453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).