methyl N-[(2S)-1-[(2S)-2-[5-[6-[(2S)-1-[(2R)-2-[bis(dimethylamino)methylideneamino]-2-(4-cyclopentylphenyl)acetyl]pyrrolidin-2-yl]-21-oxa-5,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),5,11,14(19),15,17-octaen-17-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C54H66N10O5 — CID 129252959

About methyl N-[(2S)-1-[(2S)-2-[5-[6-[(2S)-1-[(2R)-2-[bis(dimethylamino)methylideneamino]-2-(4-cyclopentylphenyl)acetyl]pyrrolidin-2-yl]-21-oxa-5,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),5,11,14(19),15,17-octaen-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-[bis(dimethylamino)methylideneamino]-2-(4-cyclopentylphenyl)acetyl]pyrrolidin-2-yl]-21-oxa-5,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),5,11,14(19),15,17-octaen-17-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 129252959) has the molecular formula C54H66N10O5 and a molecular weight of 935.19 g/mol. Its IUPAC name is methyl N-[(2S)-1-[(2S)-2-[5-[6-[(2S)-1-[(2R)-2-[bis(dimethylamino)methylideneamino]-2-(4-cyclopentylphenyl)acetyl]pyrrolidin-2-yl]-21-oxa-5,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),5,11,14(19),15,17-octaen-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-[bis(dimethylamino)methylideneamino]-2-(4-cyclopentylphenyl)acetyl]pyrrolidin-2-yl]-21-oxa-5,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),5,11,14(19),15,17-octaen-17-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 129252959
• Molecular Formula: C54H66N10O5
• Molecular Weight: 935.19 g/mol
• Exact Mass: 934.52
• IUPAC Name: methyl N-[(2S)-1-[(2S)-2-[5-[6-[(2S)-1-[(2R)-2-[bis(dimethylamino)methylideneamino]-2-(4-cyclopentylphenyl)acetyl]pyrrolidin-2-yl]-21-oxa-5,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),5,11,14(19),15,17-octaen-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(cc2-3)CCc2[nH]c([C@@H]3CCCN3C(=O)[C@H](N=C(N(C)C)N(C)C)c3ccc(C5CCCC5)cc3)nc2-4)[nH]1)C(C)C
• InChI: InChI=1S/C54H66N10O5/c1-31(2)46(60-54(67)68-7)51(65)63-24-10-14-43(63)49-55-29-42(57-49)36-20-22-38-37(26-36)30-69-45-28-39-35(27-40(38)45)21-23-41-48(39)58-50(56-41)44-15-11-25-64(44)52(66)47(59-53(61(3)4)62(5)6)34-18-16-33(17-19-34)32-12-8-9-13-32/h16-20,22,26-29,31-32,43-44,46-47H,8-15,21,23-25,30H2,1-7H3,(H,55,57)(H,56,58)(H,60,67)/t43-,44-,46-,47+/m0/s1
• InChIKey: SSIXSQQBVRVPNZ-MPMDTGICSA-N
• XLogP: 8.71
• TPSA: 164.38 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	935.19
LogP ≤ 5	8.71
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-1-[(2S)-2-[5-[6-[(2S)-1-[(2R)-2-[bis(dimethylamino)methylideneamino]-2-(4-cyclopentylphenyl)acetyl]pyrrolidin-2-yl]-21-oxa-5,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),5,11,14(19),15,17-octaen-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-[bis(dimethylamino)methylideneamino]-2-(4-cyclopentylphenyl)acetyl]pyrrolidin-2-yl]-21-oxa-5,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),5,11,14(19),15,17-octaen-17-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 129252959) is methyl N-[(2S)-1-[(2S)-2-[5-[6-[(2S)-1-[(2R)-2-[bis(dimethylamino)methylideneamino]-2-(4-cyclopentylphenyl)acetyl]pyrrolidin-2-yl]-21-oxa-5,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),5,11,14(19),15,17-octaen-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-[bis(dimethylamino)methylideneamino]-2-(4-cyclopentylphenyl)acetyl]pyrrolidin-2-yl]-21-oxa-5,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),5,11,14(19),15,17-octaen-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-[bis(dimethylamino)methylideneamino]-2-(4-cyclopentylphenyl)acetyl]pyrrolidin-2-yl]-21-oxa-5,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),5,11,14(19),15,17-octaen-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(cc2-3)CCc2[nH]c([C@@H]3CCCN3C(=O)[C@H](N=C(N(C)C)N(C)C)c3ccc(C5CCCC5)cc3)nc2-4)[nH]1)C(C)C.

What is the InChIKey of methyl N-[(2S)-1-[(2S)-2-[5-[6-[(2S)-1-[(2R)-2-[bis(dimethylamino)methylideneamino]-2-(4-cyclopentylphenyl)acetyl]pyrrolidin-2-yl]-21-oxa-5,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),5,11,14(19),15,17-octaen-17-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The InChIKey is SSIXSQQBVRVPNZ-MPMDTGICSA-N. The full InChI is InChI=1S/C54H66N10O5/c1-31(2)46(60-54(67)68-7)51(65)63-24-10-14-43(63)49-55-29-42(57-49)36-20-22-38-37(26-36)30-69-45-28-39-35(27-40(38)45)21-23-41-48(39)58-50(56-41)44-15-11-25-64(44)52(66)47(59-53(61(3)4)62(5)6)34-18-16-33(17-19-34)32-12-8-9-13-32/h16-20,22,26-29,31-32,43-44,46-47H,8-15,21,23-25,30H2,1-7H3,(H,55,57)(H,56,58)(H,60,67)/t43-,44-,46-,47+/m0/s1.

What are the key properties of methyl N-[(2S)-1-[(2S)-2-[5-[6-[(2S)-1-[(2R)-2-[bis(dimethylamino)methylideneamino]-2-(4-cyclopentylphenyl)acetyl]pyrrolidin-2-yl]-21-oxa-5,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),5,11,14(19),15,17-octaen-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-[bis(dimethylamino)methylideneamino]-2-(4-cyclopentylphenyl)acetyl]pyrrolidin-2-yl]-21-oxa-5,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),5,11,14(19),15,17-octaen-17-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 935.19 g/mol, XLogP of 8.71, 10 rotatable bonds, 3 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-[bis(dimethylamino)methylideneamino]-2-(4-cyclopentylphenyl)acetyl]pyrrolidin-2-yl]-21-oxa-5,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),5,11,14(19),15,17-octaen-17-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 129252959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).