(4,5-dimethyl-9-oxo-11-oxa-4-azapentacyclo[8.7.0.01,6.03,16.012,17]heptadeca-12,14,16-trien-13-yl) N-[2-[[2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]ethyl]-N-ethylcarbamate

C30H43N7O6 — CID 123799852

IUPAC(4,5-dimethyl-9-oxo-11-oxa-4-azapentacyclo[8.7.0.01,6.03,16.012,17]heptadeca-12,14,16-trien-13-yl) N-[2-[[2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]ethyl]-N-ethylcarbamate
SMILESCCN(CCNC(=O)C(CCCN=C(N)N)NC(C)=O)C(=O)Oc1ccc2c3c1OC1C(=O)CCC4C(C)N(C)C2CC314
InChIInChI=1S/C30H43N7O6/c1-5-37(14-13-33-27(40)20(35-17(3)38)7-6-12-34-28(31)32)29(41)42-23-11-8-18-21-15-30-19(16(2)36(21)4)9-10-22(39)26(30)43-25(23)24(18)30/h8,11,16,19-21,26H,5-7,9-10,12-15H2,1-4H3,(H,33,40)(H,35,38)(H4,31,32,34)
InChIKeyNSODWYQDYYNAOU-UHFFFAOYSA-N
MW597.72 g/mol
LogP0.94
Rot. Bonds11

About (4,5-dimethyl-9-oxo-11-oxa-4-azapentacyclo[8.7.0.01,6.03,16.012,17]heptadeca-12,14,16-trien-13-yl) N-[2-[[2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]ethyl]-N-ethylcarbamate

(4,5-dimethyl-9-oxo-11-oxa-4-azapentacyclo[8.7.0.01,6.03,16.012,17]heptadeca-12,14,16-trien-13-yl) N-[2-[[2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]ethyl]-N-ethylcarbamate (PubChem CID 123799852) has the molecular formula C30H43N7O6 and a molecular weight of 597.72 g/mol. Its IUPAC name is (4,5-dimethyl-9-oxo-11-oxa-4-azapentacyclo[8.7.0.01,6.03,16.012,17]heptadeca-12,14,16-trien-13-yl) N-[2-[[2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]ethyl]-N-ethylcarbamate.

Molecular Properties

Compound Name(4,5-dimethyl-9-oxo-11-oxa-4-azapentacyclo[8.7.0.01,6.03,16.012,17]heptadeca-12,14,16-trien-13-yl) N-[2-[[2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]ethyl]-N-ethylcarbamate
PubChem CID123799852
Molecular FormulaC30H43N7O6
Molecular Weight597.72 g/mol
Exact Mass597.33
IUPAC Name(4,5-dimethyl-9-oxo-11-oxa-4-azapentacyclo[8.7.0.01,6.03,16.012,17]heptadeca-12,14,16-trien-13-yl) N-[2-[[2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]ethyl]-N-ethylcarbamate
SMILESCCN(CCNC(=O)C(CCCN=C(N)N)NC(C)=O)C(=O)Oc1ccc2c3c1OC1C(=O)CCC4C(C)N(C)C2CC314
InChIInChI=1S/C30H43N7O6/c1-5-37(14-13-33-27(40)20(35-17(3)38)7-6-12-34-28(31)32)29(41)42-23-11-8-18-21-15-30-19(16(2)36(21)4)9-10-22(39)26(30)43-25(23)24(18)30/h8,11,16,19-21,26H,5-7,9-10,12-15H2,1-4H3,(H,33,40)(H,35,38)(H4,31,32,34)
InChIKeyNSODWYQDYYNAOU-UHFFFAOYSA-N
XLogP0.94
TPSA181.68 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500597.72
LogP ≤ 50.94
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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'}

Analyze (4,5-dimethyl-9-oxo-11-oxa-4-azapentacyclo[8.7.0.01,6.03,16.012,17]heptadeca-12,14,16-trien-13-yl) N-[2-[[2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]ethyl]-N-ethylcarbamate with MolForge

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Related Compounds

3-[[(2S)-1-[2-[[(4R,4aR,7aR)-3-methyl-7-oxo-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl]oxycarbonyl-ethylamino]ethylamino]-6-amino-1-oxohexan-2-yl]amino]-3-oxopropanoic acid
CID 54575555
[(4R,4aR,7aR,12bS)-3-methyl-7-oxo-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] N-[2-[[(2R)-2-acetamido-6-aminohexanoyl]amino]ethyl]-N-methylcarbamate
CID 71711501
[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
6-[[(4R,4aS,7aR,12bS)-4a-hydroxy-9-methoxy-3,4,12-trimethyl-2,4,5,7a-tetrahydro-1H-[1]benzofuro[3,2-e]isoquinolin-7-yl]oxycarbonyl-[2-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]ethyl]amino]hexanoic acid
CID 126656982
[(1S,6R,7S,11R)-7-hydroxy-14-methoxy-5,17-dimethyl-12-oxa-5-azapentacyclo[9.7.0.01,7.03,6.013,18]octadeca-9,13,15,17-tetraen-10-yl] N-[2-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]ethyl]-N-methylcarbamate
CID 118258427
[4-[(9-methoxy-3-methyl-7-oxo-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-3-yl)methyl]phenyl] N-[2-[[(2S)-2-[(2-aminoacetyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]ethyl]-N-methylcarbamate chloride
CID 25232058
[4-[(9-methoxy-3-methyl-7-oxo-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-3-yl)methyl]phenyl] N-[2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]ethyl]-N-methylcarbamate
CID 25232053
[(4R,4aR,7aR,12bS)-9-methoxy-3-methyl-2,4,4a,5,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] N-[2-[[(2S)-5-(diaminomethylideneamino)-2-(3-oxobutanoylamino)pentanoyl]amino]ethyl]-N-methylcarbamate
CID 129092505
3-[[(2S)-5-(diaminomethylideneamino)-1-[[1-[[(1S,5R,6S,10R)-6-hydroxy-13-methoxy-4,5-dimethyl-11-oxa-4-azapentacyclo[8.7.0.01,6.03,16.012,17]heptadeca-8,12,14,16-tetraen-9-yl]oxycarbonyl]piperidin-2-yl]methylamino]-1-oxopentan-2-yl]amino]-3-oxopropanoic acid
CID 163888863
3-[[1-[2-[[(4R,4aR,7aR,12bS)-9-methoxy-3-methyl-2,4,4a,5,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxycarbonyl-methylamino]ethylamino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-oxopropanoic acid
CID 71715780
2-[[4-[[(4R,7aR,12bS)-3,4,12-trimethyl-7-oxo-2,4,4a,5,6,7a-hexahydro-1H-[1]benzofuro[3,2-e]isoquinolin-9-yl]oxy]-4-oxobutanoyl]amino]-3-methylbutanoic acid
CID 89023313
[(4R,4aR,7aR,12bS)-3-methyl-7-oxo-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] N-[2-[[(2S)-2,6-diaminohexanoyl]amino]ethyl]-N-methylcarbamate
CID 46199491

Frequently Asked Questions

What is the IUPAC name of (4,5-dimethyl-9-oxo-11-oxa-4-azapentacyclo[8.7.0.01,6.03,16.012,17]heptadeca-12,14,16-trien-13-yl) N-[2-[[2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]ethyl]-N-ethylcarbamate?
The IUPAC name of (4,5-dimethyl-9-oxo-11-oxa-4-azapentacyclo[8.7.0.01,6.03,16.012,17]heptadeca-12,14,16-trien-13-yl) N-[2-[[2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]ethyl]-N-ethylcarbamate (CID 123799852) is (4,5-dimethyl-9-oxo-11-oxa-4-azapentacyclo[8.7.0.01,6.03,16.012,17]heptadeca-12,14,16-trien-13-yl) N-[2-[[2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]ethyl]-N-ethylcarbamate.
What is the SMILES notation for (4,5-dimethyl-9-oxo-11-oxa-4-azapentacyclo[8.7.0.01,6.03,16.012,17]heptadeca-12,14,16-trien-13-yl) N-[2-[[2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]ethyl]-N-ethylcarbamate?
The canonical SMILES for (4,5-dimethyl-9-oxo-11-oxa-4-azapentacyclo[8.7.0.01,6.03,16.012,17]heptadeca-12,14,16-trien-13-yl) N-[2-[[2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]ethyl]-N-ethylcarbamate is CCN(CCNC(=O)C(CCCN=C(N)N)NC(C)=O)C(=O)Oc1ccc2c3c1OC1C(=O)CCC4C(C)N(C)C2CC314.
What is the InChIKey of (4,5-dimethyl-9-oxo-11-oxa-4-azapentacyclo[8.7.0.01,6.03,16.012,17]heptadeca-12,14,16-trien-13-yl) N-[2-[[2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]ethyl]-N-ethylcarbamate?
The InChIKey is NSODWYQDYYNAOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H43N7O6/c1-5-37(14-13-33-27(40)20(35-17(3)38)7-6-12-34-28(31)32)29(41)42-23-11-8-18-21-15-30-19(16(2)36(21)4)9-10-22(39)26(30)43-25(23)24(18)30/h8,11,16,19-21,26H,5-7,9-10,12-15H2,1-4H3,(H,33,40)(H,35,38)(H4,31,32,34).
What are the key properties of (4,5-dimethyl-9-oxo-11-oxa-4-azapentacyclo[8.7.0.01,6.03,16.012,17]heptadeca-12,14,16-trien-13-yl) N-[2-[[2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]ethyl]-N-ethylcarbamate?
(4,5-dimethyl-9-oxo-11-oxa-4-azapentacyclo[8.7.0.01,6.03,16.012,17]heptadeca-12,14,16-trien-13-yl) N-[2-[[2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]ethyl]-N-ethylcarbamate has a molecular weight of 597.72 g/mol, XLogP of 0.94, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4,5-dimethyl-9-oxo-11-oxa-4-azapentacyclo[8.7.0.01,6.03,16.012,17]heptadeca-12,14,16-trien-13-yl) N-[2-[[2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]ethyl]-N-ethylcarbamate is sourced from PubChem (CID 123799852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).