methyl N-[1-[2-[5-[6-[5-ethyl-1-[2-[[hydroxy(methoxy)methyl]amino]-2-(oxan-4-yl)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]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-1-yl]-3-methyl-1-oxopentan-2-yl]carbamate — IUPAC name, SMILES, InChIKey & properties

Name: methyl N-[1-[2-[5-[6-[5-ethyl-1-[2-[[hydroxy(methoxy)methyl]amino]-2-(oxan-4-yl)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]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-1-yl]-3-methyl-1-oxopentan-2-yl]carbamate — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About methyl N-[1-[2-[5-[6-[5-ethyl-1-[2-[[hydroxy(methoxy)methyl]amino]-2-(oxan-4-yl)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]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-1-yl]-3-methyl-1-oxopentan-2-yl]carbamate

methyl N-[1-[2-[5-[6-[5-ethyl-1-[2-[[hydroxy(methoxy)methyl]amino]-2-(oxan-4-yl)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]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-1-yl]-3-methyl-1-oxopentan-2-yl]carbamate (PubChem CID 123533088) has the molecular formula C51H64N8O8 and a molecular weight of 917.12 g/mol. Its IUPAC name is methyl N-[1-[2-[5-[6-[5-ethyl-1-[2-[[hydroxy(methoxy)methyl]amino]-2-(oxan-4-yl)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]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-1-yl]-3-methyl-1-oxopentan-2-yl]carbamate.

Molecular Properties

Compound Name	methyl N-[1-[2-[5-[6-[5-ethyl-1-[2-[[hydroxy(methoxy)methyl]amino]-2-(oxan-4-yl)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]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-1-yl]-3-methyl-1-oxopentan-2-yl]carbamate
PubChem CID	123533088
Molecular Formula	C51H64N8O8
Molecular Weight	917.12 g/mol
Exact Mass	916.48
IUPAC Name	methyl N-[1-[2-[5-[6-[5-ethyl-1-[2-[[hydroxy(methoxy)methyl]amino]-2-(oxan-4-yl)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]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-1-yl]-3-methyl-1-oxopentan-2-yl]carbamate
SMILES	CCC(C)C(NC(=O)OC)C(=O)N1C(c2ncc(-c3ccc4c(c3)COc3cc5c(ccc6[nH]c(C7CCC(CC)N7C(=O)C(NC(O)OC)C7CCOCC7)nc65)cc3-4)[nH]2)CC2CCCC21
InChI	InChI=1S/C51H64N8O8/c1-6-27(3)43(56-50(62)64-4)48(60)59-39-10-8-9-31(39)23-41(59)46-52-25-38(54-46)30-11-14-34-32(21-30)26-67-42-24-35-29(22-36(34)42)12-15-37-45(35)55-47(53-37)40-16-13-33(7-2)58(40)49(61)44(57-51(63)65-5)28-17-19-66-20-18-28/h11-12,14-15,21-22,24-25,27-28,31,33,39-41,43-44,51,57,63H,6-10,13,16-20,23,26H2,1-5H3,(H,52,54)(H,53,55)(H,56,62)
InChIKey	GALNRARKAQQNNQ-UHFFFAOYSA-N
XLogP	7.63
TPSA	196.26 Å²
H-Bond Donors	5
H-Bond Acceptors	11
Rotatable Bonds	13
Heavy Atoms	67
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	917.12
LogP ≤ 5	7.63
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Analyze methyl N-[1-[2-[5-[6-[5-ethyl-1-[2-[[hydroxy(methoxy)methyl]amino]-2-(oxan-4-yl)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]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-1-yl]-3-methyl-1-oxopentan-2-yl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Frequently Asked Questions

What is the IUPAC name of methyl N-[1-[2-[5-[6-[5-ethyl-1-[2-[[hydroxy(methoxy)methyl]amino]-2-(oxan-4-yl)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]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-1-yl]-3-methyl-1-oxopentan-2-yl]carbamate?

The IUPAC name of methyl N-[1-[2-[5-[6-[5-ethyl-1-[2-[[hydroxy(methoxy)methyl]amino]-2-(oxan-4-yl)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]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-1-yl]-3-methyl-1-oxopentan-2-yl]carbamate (CID 123533088) is methyl N-[1-[2-[5-[6-[5-ethyl-1-[2-[[hydroxy(methoxy)methyl]amino]-2-(oxan-4-yl)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]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-1-yl]-3-methyl-1-oxopentan-2-yl]carbamate.

What is the SMILES notation for methyl N-[1-[2-[5-[6-[5-ethyl-1-[2-[[hydroxy(methoxy)methyl]amino]-2-(oxan-4-yl)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]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-1-yl]-3-methyl-1-oxopentan-2-yl]carbamate?

The canonical SMILES for methyl N-[1-[2-[5-[6-[5-ethyl-1-[2-[[hydroxy(methoxy)methyl]amino]-2-(oxan-4-yl)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]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-1-yl]-3-methyl-1-oxopentan-2-yl]carbamate is CCC(C)C(NC(=O)OC)C(=O)N1C(c2ncc(-c3ccc4c(c3)COc3cc5c(ccc6[nH]c(C7CCC(CC)N7C(=O)C(NC(O)OC)C7CCOCC7)nc65)cc3-4)[nH]2)CC2CCCC21.

What is the InChIKey of methyl N-[1-[2-[5-[6-[5-ethyl-1-[2-[[hydroxy(methoxy)methyl]amino]-2-(oxan-4-yl)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]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-1-yl]-3-methyl-1-oxopentan-2-yl]carbamate?

The InChIKey is GALNRARKAQQNNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H64N8O8/c1-6-27(3)43(56-50(62)64-4)48(60)59-39-10-8-9-31(39)23-41(59)46-52-25-38(54-46)30-11-14-34-32(21-30)26-67-42-24-35-29(22-36(34)42)12-15-37-45(35)55-47(53-37)40-16-13-33(7-2)58(40)49(61)44(57-51(63)65-5)28-17-19-66-20-18-28/h11-12,14-15,21-22,24-25,27-28,31,33,39-41,43-44,51,57,63H,6-10,13,16-20,23,26H2,1-5H3,(H,52,54)(H,53,55)(H,56,62).

What are the key properties of methyl N-[1-[2-[5-[6-[5-ethyl-1-[2-[[hydroxy(methoxy)methyl]amino]-2-(oxan-4-yl)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]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-1-yl]-3-methyl-1-oxopentan-2-yl]carbamate?

Where does this data come from?

All data for methyl N-[1-[2-[5-[6-[5-ethyl-1-[2-[[hydroxy(methoxy)methyl]amino]-2-(oxan-4-yl)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]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-1-yl]-3-methyl-1-oxopentan-2-yl]carbamate is sourced from PubChem (CID 123533088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).