[4-[[(1S,5S,7R,11R)-14-methoxy-5-methyl-10-oxo-12-oxa-5-azoniahexacyclo[9.7.0.01,7.03,6.03,17.013,18]octadeca-13,15,17-trien-5-yl]methyl]phenyl] N-[2-[[(2S)-2-[(2-acetamidoacetyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]ethyl]-N-methylcarbamate

C39H51N8O8+ — CID 89248520

IUPAC[4-[[(1S,5S,7R,11R)-14-methoxy-5-methyl-10-oxo-12-oxa-5-azoniahexacyclo[9.7.0.01,7.03,6.03,17.013,18]octadeca-13,15,17-trien-5-yl]methyl]phenyl] N-[2-[[(2S)-2-[(2-acetamidoacetyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]ethyl]-N-methylcarbamate
SMILESCOc1ccc2c3c1O[C@H]1C(=O)CC[C@H]4C5C2(C[C@]314)C[N+]5(C)Cc1ccc(OC(=O)N(C)CCNC(=O)[C@H](CCCN=C(N)N)NC(=O)CNC(C)=O)cc1
InChIInChI=1S/C39H50N8O8/c1-22(48)44-18-30(50)45-27(6-5-15-43-36(40)41)35(51)42-16-17-46(2)37(52)54-24-9-7-23(8-10-24)19-47(3)21-38-20-39-26(33(38)47)11-13-28(49)34(39)55-32-29(53-4)14-12-25(38)31(32)39/h7-10,12,14,26-27,33-34H,5-6,11,13,15-21H2,1-4H3,(H6-,40,41,42,43,44,45,48,50,51)/p+1/t26-,27-,33?,34-,38?,39-,47?/m0/s1
InChIKeyDWKJPYDJPRJHPS-URLBNAJGSA-O
MW759.88 g/mol
LogP0.58
Rot. Bonds15

About [4-[[(1S,5S,7R,11R)-14-methoxy-5-methyl-10-oxo-12-oxa-5-azoniahexacyclo[9.7.0.01,7.03,6.03,17.013,18]octadeca-13,15,17-trien-5-yl]methyl]phenyl] N-[2-[[(2S)-2-[(2-acetamidoacetyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]ethyl]-N-methylcarbamate

[4-[[(1S,5S,7R,11R)-14-methoxy-5-methyl-10-oxo-12-oxa-5-azoniahexacyclo[9.7.0.01,7.03,6.03,17.013,18]octadeca-13,15,17-trien-5-yl]methyl]phenyl] N-[2-[[(2S)-2-[(2-acetamidoacetyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]ethyl]-N-methylcarbamate (PubChem CID 89248520) has the molecular formula C39H51N8O8+ and a molecular weight of 759.88 g/mol. Its IUPAC name is [4-[[(1S,5S,7R,11R)-14-methoxy-5-methyl-10-oxo-12-oxa-5-azoniahexacyclo[9.7.0.01,7.03,6.03,17.013,18]octadeca-13,15,17-trien-5-yl]methyl]phenyl] N-[2-[[(2S)-2-[(2-acetamidoacetyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]ethyl]-N-methylcarbamate.

Molecular Properties

Compound Name[4-[[(1S,5S,7R,11R)-14-methoxy-5-methyl-10-oxo-12-oxa-5-azoniahexacyclo[9.7.0.01,7.03,6.03,17.013,18]octadeca-13,15,17-trien-5-yl]methyl]phenyl] N-[2-[[(2S)-2-[(2-acetamidoacetyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]ethyl]-N-methylcarbamate
PubChem CID89248520
Molecular FormulaC39H51N8O8+
Molecular Weight759.88 g/mol
Exact Mass759.38
IUPAC Name[4-[[(1S,5S,7R,11R)-14-methoxy-5-methyl-10-oxo-12-oxa-5-azoniahexacyclo[9.7.0.01,7.03,6.03,17.013,18]octadeca-13,15,17-trien-5-yl]methyl]phenyl] N-[2-[[(2S)-2-[(2-acetamidoacetyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]ethyl]-N-methylcarbamate
SMILESCOc1ccc2c3c1O[C@H]1C(=O)CC[C@H]4C5C2(C[C@]314)C[N+]5(C)Cc1ccc(OC(=O)N(C)CCNC(=O)[C@H](CCCN=C(N)N)NC(=O)CNC(C)=O)cc1
InChIInChI=1S/C39H50N8O8/c1-22(48)44-18-30(50)45-27(6-5-15-43-36(40)41)35(51)42-16-17-46(2)37(52)54-24-9-7-23(8-10-24)19-47(3)21-38-20-39-26(33(38)47)11-13-28(49)34(39)55-32-29(53-4)14-12-25(38)31(32)39/h7-10,12,14,26-27,33-34H,5-6,11,13,15-21H2,1-4H3,(H6-,40,41,42,43,44,45,48,50,51)/p+1/t26-,27-,33?,34-,38?,39-,47?/m0/s1
InChIKeyDWKJPYDJPRJHPS-URLBNAJGSA-O
XLogP0.58
TPSA216.77 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms55
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500759.88
LogP ≤ 50.58
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze [4-[[(1S,5S,7R,11R)-14-methoxy-5-methyl-10-oxo-12-oxa-5-azoniahexacyclo[9.7.0.01,7.03,6.03,17.013,18]octadeca-13,15,17-trien-5-yl]methyl]phenyl] N-[2-[[(2S)-2-[(2-acetamidoacetyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]ethyl]-N-methylcarbamate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [4-[[(1S,5S,7R,11R)-14-methoxy-5-methyl-10-oxo-12-oxa-5-azoniahexacyclo[9.7.0.01,7.03,6.03,17.013,18]octadeca-13,15,17-trien-5-yl]methyl]phenyl] N-[2-[[(2S)-2-[(2-acetamidoacetyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]ethyl]-N-methylcarbamate?
The IUPAC name of [4-[[(1S,5S,7R,11R)-14-methoxy-5-methyl-10-oxo-12-oxa-5-azoniahexacyclo[9.7.0.01,7.03,6.03,17.013,18]octadeca-13,15,17-trien-5-yl]methyl]phenyl] N-[2-[[(2S)-2-[(2-acetamidoacetyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]ethyl]-N-methylcarbamate (CID 89248520) is [4-[[(1S,5S,7R,11R)-14-methoxy-5-methyl-10-oxo-12-oxa-5-azoniahexacyclo[9.7.0.01,7.03,6.03,17.013,18]octadeca-13,15,17-trien-5-yl]methyl]phenyl] N-[2-[[(2S)-2-[(2-acetamidoacetyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]ethyl]-N-methylcarbamate.
What is the SMILES notation for [4-[[(1S,5S,7R,11R)-14-methoxy-5-methyl-10-oxo-12-oxa-5-azoniahexacyclo[9.7.0.01,7.03,6.03,17.013,18]octadeca-13,15,17-trien-5-yl]methyl]phenyl] N-[2-[[(2S)-2-[(2-acetamidoacetyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]ethyl]-N-methylcarbamate?
The canonical SMILES for [4-[[(1S,5S,7R,11R)-14-methoxy-5-methyl-10-oxo-12-oxa-5-azoniahexacyclo[9.7.0.01,7.03,6.03,17.013,18]octadeca-13,15,17-trien-5-yl]methyl]phenyl] N-[2-[[(2S)-2-[(2-acetamidoacetyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]ethyl]-N-methylcarbamate is COc1ccc2c3c1O[C@H]1C(=O)CC[C@H]4C5C2(C[C@]314)C[N+]5(C)Cc1ccc(OC(=O)N(C)CCNC(=O)[C@H](CCCN=C(N)N)NC(=O)CNC(C)=O)cc1.
What is the InChIKey of [4-[[(1S,5S,7R,11R)-14-methoxy-5-methyl-10-oxo-12-oxa-5-azoniahexacyclo[9.7.0.01,7.03,6.03,17.013,18]octadeca-13,15,17-trien-5-yl]methyl]phenyl] N-[2-[[(2S)-2-[(2-acetamidoacetyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]ethyl]-N-methylcarbamate?
The InChIKey is DWKJPYDJPRJHPS-URLBNAJGSA-O. The full InChI is InChI=1S/C39H50N8O8/c1-22(48)44-18-30(50)45-27(6-5-15-43-36(40)41)35(51)42-16-17-46(2)37(52)54-24-9-7-23(8-10-24)19-47(3)21-38-20-39-26(33(38)47)11-13-28(49)34(39)55-32-29(53-4)14-12-25(38)31(32)39/h7-10,12,14,26-27,33-34H,5-6,11,13,15-21H2,1-4H3,(H6-,40,41,42,43,44,45,48,50,51)/p+1/t26-,27-,33?,34-,38?,39-,47?/m0/s1.
What are the key properties of [4-[[(1S,5S,7R,11R)-14-methoxy-5-methyl-10-oxo-12-oxa-5-azoniahexacyclo[9.7.0.01,7.03,6.03,17.013,18]octadeca-13,15,17-trien-5-yl]methyl]phenyl] N-[2-[[(2S)-2-[(2-acetamidoacetyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]ethyl]-N-methylcarbamate?
[4-[[(1S,5S,7R,11R)-14-methoxy-5-methyl-10-oxo-12-oxa-5-azoniahexacyclo[9.7.0.01,7.03,6.03,17.013,18]octadeca-13,15,17-trien-5-yl]methyl]phenyl] N-[2-[[(2S)-2-[(2-acetamidoacetyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]ethyl]-N-methylcarbamate has a molecular weight of 759.88 g/mol, XLogP of 0.58, 15 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[(1S,5S,7R,11R)-14-methoxy-5-methyl-10-oxo-12-oxa-5-azoniahexacyclo[9.7.0.01,7.03,6.03,17.013,18]octadeca-13,15,17-trien-5-yl]methyl]phenyl] N-[2-[[(2S)-2-[(2-acetamidoacetyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]ethyl]-N-methylcarbamate is sourced from PubChem (CID 89248520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).