[(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

C31H45N7O7 — CID 118258427

IUPAC[(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
SMILESCOc1ccc(C)c2c1O[C@H]1C(OC(=O)N(C)CCNC(=O)[C@H](CCCN=C(N)N)NC(C)=O)=CC[C@@]3(O)[C@H]4C(CN4C)C[C@]213
InChIInChI=1S/C31H45N7O7/c1-17-8-9-21(43-5)24-23(17)30-15-19-16-38(4)25(19)31(30,42)11-10-22(26(30)45-24)44-29(41)37(3)14-13-34-27(40)20(36-18(2)39)7-6-12-35-28(32)33/h8-10,19-20,25-26,42H,6-7,11-16H2,1-5H3,(H,34,40)(H,36,39)(H4,32,33,35)/t19?,20-,25+,26-,30-,31+/m0/s1
InChIKeyJKEVTZXBUAKQOD-QRCQPGRPSA-N
MW627.74 g/mol
LogP0.10
Rot. Bonds11

About [(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

[(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 (PubChem CID 118258427) has the molecular formula C31H45N7O7 and a molecular weight of 627.74 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID118258427
Molecular FormulaC31H45N7O7
Molecular Weight627.74 g/mol
Exact Mass627.34
IUPAC Name[(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
SMILESCOc1ccc(C)c2c1O[C@H]1C(OC(=O)N(C)CCNC(=O)[C@H](CCCN=C(N)N)NC(C)=O)=CC[C@@]3(O)[C@H]4C(CN4C)C[C@]213
InChIInChI=1S/C31H45N7O7/c1-17-8-9-21(43-5)24-23(17)30-15-19-16-38(4)25(19)31(30,42)11-10-22(26(30)45-24)44-29(41)37(3)14-13-34-27(40)20(36-18(2)39)7-6-12-35-28(32)33/h8-10,19-20,25-26,42H,6-7,11-16H2,1-5H3,(H,34,40)(H,36,39)(H4,32,33,35)/t19?,20-,25+,26-,30-,31+/m0/s1
InChIKeyJKEVTZXBUAKQOD-QRCQPGRPSA-N
XLogP0.10
TPSA194.07 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500627.74
LogP ≤ 50.10
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'}

Analyze [(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 with MolForge

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Related Compounds

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
[(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-[[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
3-[[2-[[1-[[1-[(4a-hydroxy-9-methoxy-3,4,12-trimethyl-2,4,5,7a-tetrahydro-1H-[1]benzofuro[3,2-e]isoquinolin-7-yl)oxycarbonyl]piperidin-2-yl]methylamino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-3-oxopropanoic acid
CID 123541513
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-[[2-[[1-[[1-[(4a-hydroxy-9-methoxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl)oxycarbonyl]piperidin-2-yl]methylamino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-3-oxopropanoic acid
CID 77487633
(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
[(6R,7S)-7-hydroxy-14-methoxy-5,15,17-trimethyl-12-oxa-5-azapentacyclo[9.7.0.01,7.03,6.013,18]octadeca-9,13(18),14,16-tetraen-10-yl] (2S)-2-hydroxy-2-phenylacetate
CID 129181560
[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
4-[[(4R,4aS,7aR,12bS)-4a-hydroxy-9-methoxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-2-[3-[(2-acetamido-6-aminohexanoyl)amino]propanoyloxy]-4-oxobutanoic acid
CID 129161766
(4a-hydroxy-9-methoxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl) 2-[3-[(2-acetamido-4-methylpentanoyl)amino]propanoyloxy]propanoate
CID 129161775
[(4R,4aR,7aR,12bS)-9-methoxy-3,4a-dimethyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] 5-(diaminomethylideneamino)-2-ethylpentanoate
CID 158818529

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is COc1ccc(C)c2c1O[C@H]1C(OC(=O)N(C)CCNC(=O)[C@H](CCCN=C(N)N)NC(C)=O)=CC[C@@]3(O)[C@H]4C(CN4C)C[C@]213.
What is the InChIKey of [(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?
The InChIKey is JKEVTZXBUAKQOD-QRCQPGRPSA-N. The full InChI is InChI=1S/C31H45N7O7/c1-17-8-9-21(43-5)24-23(17)30-15-19-16-38(4)25(19)31(30,42)11-10-22(26(30)45-24)44-29(41)37(3)14-13-34-27(40)20(36-18(2)39)7-6-12-35-28(32)33/h8-10,19-20,25-26,42H,6-7,11-16H2,1-5H3,(H,34,40)(H,36,39)(H4,32,33,35)/t19?,20-,25+,26-,30-,31+/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 627.74 g/mol, XLogP of 0.10, 11 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 118258427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).