methyl N-[(2S)-1-[2-[5-[7-[(2S)-1-[(2S)-2-[[hydroxy(methoxy)methyl]amino]-3-methylbutanoyl]pyrrolidin-2-yl]-21-oxa-6,8-diazapentacyclo[11.8.0.02,10.05,9.014,19]henicosa-1(13),2(10),3,5(9),7,11,14(19),15,17-nonaen-17-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C43H52N8O7 — CID 140900867

About methyl N-[(2S)-1-[2-[5-[7-[(2S)-1-[(2S)-2-[[hydroxy(methoxy)methyl]amino]-3-methylbutanoyl]pyrrolidin-2-yl]-21-oxa-6,8-diazapentacyclo[11.8.0.02,10.05,9.014,19]henicosa-1(13),2(10),3,5(9),7,11,14(19),15,17-nonaen-17-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

methyl N-[(2S)-1-[2-[5-[7-[(2S)-1-[(2S)-2-[[hydroxy(methoxy)methyl]amino]-3-methylbutanoyl]pyrrolidin-2-yl]-21-oxa-6,8-diazapentacyclo[11.8.0.02,10.05,9.014,19]henicosa-1(13),2(10),3,5(9),7,11,14(19),15,17-nonaen-17-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 140900867) has the molecular formula C43H52N8O7 and a molecular weight of 792.94 g/mol. Its IUPAC name is methyl N-[(2S)-1-[2-[5-[7-[(2S)-1-[(2S)-2-[[hydroxy(methoxy)methyl]amino]-3-methylbutanoyl]pyrrolidin-2-yl]-21-oxa-6,8-diazapentacyclo[11.8.0.02,10.05,9.014,19]henicosa-1(13),2(10),3,5(9),7,11,14(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-[2-[5-[7-[(2S)-1-[(2S)-2-[[hydroxy(methoxy)methyl]amino]-3-methylbutanoyl]pyrrolidin-2-yl]-21-oxa-6,8-diazapentacyclo[11.8.0.02,10.05,9.014,19]henicosa-1(13),2(10),3,5(9),7,11,14(19),15,17-nonaen-17-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 140900867
• Molecular Formula: C43H52N8O7
• Molecular Weight: 792.94 g/mol
• Exact Mass: 792.40
• IUPAC Name: methyl N-[(2S)-1-[2-[5-[7-[(2S)-1-[(2S)-2-[[hydroxy(methoxy)methyl]amino]-3-methylbutanoyl]pyrrolidin-2-yl]-21-oxa-6,8-diazapentacyclo[11.8.0.02,10.05,9.014,19]henicosa-1(13),2(10),3,5(9),7,11,14(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)N1CCCC1c1ncc(-c2ccc3c(c2)COc2c-3ccc3c2ccc2[nH]c([C@@H]4CCCN4C(=O)[C@@H](NC(O)OC)C(C)C)nc23)[nH]1)C(C)C
• InChI: InChI=1S/C43H52N8O7/c1-22(2)34(48-42(54)56-5)40(52)50-17-7-9-32(50)38-44-20-31(46-38)24-11-12-26-25(19-24)21-58-37-28(26)14-13-27-29(37)15-16-30-36(27)47-39(45-30)33-10-8-18-51(33)41(53)35(23(3)4)49-43(55)57-6/h11-16,19-20,22-23,32-35,43,49,55H,7-10,17-18,21H2,1-6H3,(H,44,46)(H,45,47)(H,48,54)/t32?,33-,34-,35-,43?/m0/s1
• InChIKey: MKLSTPGSKGJKHL-UUCMOPHUSA-N
• XLogP: 5.91
• TPSA: 187.03 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	792.94
LogP ≤ 5	5.91
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-1-[2-[5-[7-[(2S)-1-[(2S)-2-[[hydroxy(methoxy)methyl]amino]-3-methylbutanoyl]pyrrolidin-2-yl]-21-oxa-6,8-diazapentacyclo[11.8.0.02,10.05,9.014,19]henicosa-1(13),2(10),3,5(9),7,11,14(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-[2-[5-[7-[(2S)-1-[(2S)-2-[[hydroxy(methoxy)methyl]amino]-3-methylbutanoyl]pyrrolidin-2-yl]-21-oxa-6,8-diazapentacyclo[11.8.0.02,10.05,9.014,19]henicosa-1(13),2(10),3,5(9),7,11,14(19),15,17-nonaen-17-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 140900867) is methyl N-[(2S)-1-[2-[5-[7-[(2S)-1-[(2S)-2-[[hydroxy(methoxy)methyl]amino]-3-methylbutanoyl]pyrrolidin-2-yl]-21-oxa-6,8-diazapentacyclo[11.8.0.02,10.05,9.014,19]henicosa-1(13),2(10),3,5(9),7,11,14(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-[2-[5-[7-[(2S)-1-[(2S)-2-[[hydroxy(methoxy)methyl]amino]-3-methylbutanoyl]pyrrolidin-2-yl]-21-oxa-6,8-diazapentacyclo[11.8.0.02,10.05,9.014,19]henicosa-1(13),2(10),3,5(9),7,11,14(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-[2-[5-[7-[(2S)-1-[(2S)-2-[[hydroxy(methoxy)methyl]amino]-3-methylbutanoyl]pyrrolidin-2-yl]-21-oxa-6,8-diazapentacyclo[11.8.0.02,10.05,9.014,19]henicosa-1(13),2(10),3,5(9),7,11,14(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)N1CCCC1c1ncc(-c2ccc3c(c2)COc2c-3ccc3c2ccc2[nH]c([C@@H]4CCCN4C(=O)[C@@H](NC(O)OC)C(C)C)nc23)[nH]1)C(C)C.

What is the InChIKey of methyl N-[(2S)-1-[2-[5-[7-[(2S)-1-[(2S)-2-[[hydroxy(methoxy)methyl]amino]-3-methylbutanoyl]pyrrolidin-2-yl]-21-oxa-6,8-diazapentacyclo[11.8.0.02,10.05,9.014,19]henicosa-1(13),2(10),3,5(9),7,11,14(19),15,17-nonaen-17-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The InChIKey is MKLSTPGSKGJKHL-UUCMOPHUSA-N. The full InChI is InChI=1S/C43H52N8O7/c1-22(2)34(48-42(54)56-5)40(52)50-17-7-9-32(50)38-44-20-31(46-38)24-11-12-26-25(19-24)21-58-37-28(26)14-13-27-29(37)15-16-30-36(27)47-39(45-30)33-10-8-18-51(33)41(53)35(23(3)4)49-43(55)57-6/h11-16,19-20,22-23,32-35,43,49,55H,7-10,17-18,21H2,1-6H3,(H,44,46)(H,45,47)(H,48,54)/t32?,33-,34-,35-,43?/m0/s1.

What are the key properties of methyl N-[(2S)-1-[2-[5-[7-[(2S)-1-[(2S)-2-[[hydroxy(methoxy)methyl]amino]-3-methylbutanoyl]pyrrolidin-2-yl]-21-oxa-6,8-diazapentacyclo[11.8.0.02,10.05,9.014,19]henicosa-1(13),2(10),3,5(9),7,11,14(19),15,17-nonaen-17-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

methyl N-[(2S)-1-[2-[5-[7-[(2S)-1-[(2S)-2-[[hydroxy(methoxy)methyl]amino]-3-methylbutanoyl]pyrrolidin-2-yl]-21-oxa-6,8-diazapentacyclo[11.8.0.02,10.05,9.014,19]henicosa-1(13),2(10),3,5(9),7,11,14(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 792.94 g/mol, XLogP of 5.91, 11 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(2S)-1-[2-[5-[7-[(2S)-1-[(2S)-2-[[hydroxy(methoxy)methyl]amino]-3-methylbutanoyl]pyrrolidin-2-yl]-21-oxa-6,8-diazapentacyclo[11.8.0.02,10.05,9.014,19]henicosa-1(13),2(10),3,5(9),7,11,14(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 140900867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).