(2R,5S)-5-[[(2S)-2-[[(2R)-7-amino-2-[10-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)decanoylamino]-7-iminoheptanoyl]amino]-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]-2-benzyl-9-[10-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)decanoylamino]-4-oxononanamide

C72H103N7O15 — CID 158177871

IUPAC(2R,5S)-5-[[(2S)-2-[[(2R)-7-amino-2-[10-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)decanoylamino]-7-iminoheptanoyl]amino]-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]-2-benzyl-9-[10-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)decanoylamino]-4-oxononanamide
SMILES[H]/N=C(\N)CCCC[C@@H](NC(=O)CCCCCCCCCC1=C(C)C(=O)C(OC)=C(OC)C1=O)C(=O)N[C@@H](Cc1c(C)cc(O)cc1C)C(=O)N[C@@H](CCCCNC(=O)CCCCCCCCCC1=C(C)C(=O)C(OC)=C(OC)C1=O)C(=O)C[C@@H](Cc1ccccc1)C(N)=O
InChIInChI=1S/C72H103N7O15/c1-45-40-51(80)41-46(2)54(45)44-57(79-71(89)56(35-26-27-36-59(73)74)77-61(83)38-25-18-14-10-12-16-23-33-53-48(4)63(85)67(92-6)69(94-8)65(53)87)72(90)78-55(58(81)43-50(70(75)88)42-49-30-20-19-21-31-49)34-28-29-39-76-60(82)37-24-17-13-9-11-15-22-32-52-47(3)62(84)66(91-5)68(93-7)64(52)86/h19-21,30-31,40-41,50,55-57,80H,9-18,22-29,32-39,42-44H2,1-8H3,(H3,73,74)(H2,75,88)(H,76,82)(H,77,83)(H,78,90)(H,79,89)/t50-,55+,56-,57+/m1/s1
InChIKeyLSAWMBOGKKMXBJ-AFQQRWSXSA-N
MW1306.65 g/mol
LogP9.06
Rot. Bonds47

About (2R,5S)-5-[[(2S)-2-[[(2R)-7-amino-2-[10-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)decanoylamino]-7-iminoheptanoyl]amino]-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]-2-benzyl-9-[10-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)decanoylamino]-4-oxononanamide

(2R,5S)-5-[[(2S)-2-[[(2R)-7-amino-2-[10-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)decanoylamino]-7-iminoheptanoyl]amino]-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]-2-benzyl-9-[10-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)decanoylamino]-4-oxononanamide (PubChem CID 158177871) has the molecular formula C72H103N7O15 and a molecular weight of 1306.65 g/mol. Its IUPAC name is (2R,5S)-5-[[(2S)-2-[[(2R)-7-amino-2-[10-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)decanoylamino]-7-iminoheptanoyl]amino]-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]-2-benzyl-9-[10-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)decanoylamino]-4-oxononanamide.

Molecular Properties

Compound Name(2R,5S)-5-[[(2S)-2-[[(2R)-7-amino-2-[10-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)decanoylamino]-7-iminoheptanoyl]amino]-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]-2-benzyl-9-[10-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)decanoylamino]-4-oxononanamide
PubChem CID158177871
Molecular FormulaC72H103N7O15
Molecular Weight1306.65 g/mol
Exact Mass1305.75
IUPAC Name(2R,5S)-5-[[(2S)-2-[[(2R)-7-amino-2-[10-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)decanoylamino]-7-iminoheptanoyl]amino]-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]-2-benzyl-9-[10-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)decanoylamino]-4-oxononanamide
SMILES[H]/N=C(\N)CCCC[C@@H](NC(=O)CCCCCCCCCC1=C(C)C(=O)C(OC)=C(OC)C1=O)C(=O)N[C@@H](Cc1c(C)cc(O)cc1C)C(=O)N[C@@H](CCCCNC(=O)CCCCCCCCCC1=C(C)C(=O)C(OC)=C(OC)C1=O)C(=O)C[C@@H](Cc1ccccc1)C(N)=O
InChIInChI=1S/C72H103N7O15/c1-45-40-51(80)41-46(2)54(45)44-57(79-71(89)56(35-26-27-36-59(73)74)77-61(83)38-25-18-14-10-12-16-23-33-53-48(4)63(85)67(92-6)69(94-8)65(53)87)72(90)78-55(58(81)43-50(70(75)88)42-49-30-20-19-21-31-49)34-28-29-39-76-60(82)37-24-17-13-9-11-15-22-32-52-47(3)62(84)66(91-5)68(93-7)64(52)86/h19-21,30-31,40-41,50,55-57,80H,9-18,22-29,32-39,42-44H2,1-8H3,(H3,73,74)(H2,75,88)(H,76,82)(H,77,83)(H,78,90)(H,79,89)/t50-,55+,56-,57+/m1/s1
InChIKeyLSAWMBOGKKMXBJ-AFQQRWSXSA-N
XLogP9.06
TPSA351.86 Ų
H-Bond Donors8
H-Bond Acceptors16
Rotatable Bonds47
Heavy Atoms94
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001306.65
LogP ≤ 59.06
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze (2R,5S)-5-[[(2S)-2-[[(2R)-7-amino-2-[10-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)decanoylamino]-7-iminoheptanoyl]amino]-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]-2-benzyl-9-[10-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)decanoylamino]-4-oxononanamide with MolForge

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Related Compounds

N-[(2R)-1-[[(2S)-1-[[6-amino-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-(4-hydroxy-2,6-dimethylphenyl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-10-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)decanamide
CID 129303851
(2S)-2-[[(2S)-2-[[(2R)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-6-[3-[2-(2-methoxyethoxy)ethoxy]propanoylamino]hexanamide
CID 162529554
tert-butyl 4-[[(2R,5S)-1-amino-2-benzyl-9-[(2-chlorophenyl)methoxycarbonylamino]-1,4-dioxononan-5-yl]amino]-3-[(4-hydroxy-2,6-dimethylphenyl)methyl]-4-oxobutanoate
CID 157254898
tert-butyl N-[(2R)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-6-(3-methoxypropanoylamino)-1-oxohexan-2-yl]amino]-3-(4-hydroxy-2,6-dimethylphenyl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamate
CID 162529555
N-[(2S,5S)-10-amino-10-imino-2-methyl-4-oxo-1-phenyldecan-5-yl]-4-oxopentanamide
CID 165105516
(2S)-5-[2-[2-[5-[2-[2-[[(5S)-7-[[(2R,5S)-1,10-diamino-2-[(4-hydroxyphenyl)methyl]-10-imino-1,4-dioxodecan-5-yl]-methylamino]-5-methyl-6-oxoheptyl]amino]-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-5-oxo-2-(16-sulfohexadecanoylamino)pentanoic acid
CID 149362909
benzyl N-[1-(4-hydroxy-2,6-dimethylphenyl)-9-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-5-[(3-oxo-1-phenylbutan-2-yl)carbamoyl]nonan-2-yl]carbamate
CID 158586741
(2S)-5-[2-[2-[5-[2-[2-[[(5S)-7-[[(2R,5S)-1,10-diamino-2-[(4-hydroxyphenyl)methyl]-10-imino-1,4-dioxodecan-5-yl]-methylamino]-5-(methylamino)-6-oxoheptyl]amino]-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-5-oxo-2-(16-sulfohexadecanoylamino)pentanoic acid
CID 158144499
(2S)-6-amino-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-2-[[(2S)-2-[[(2R)-2,5-diaminopentanoyl]amino]-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]hexanamide
CID 156577081
18-[[(3S)-9-[2-[2-[2-[2-[2-[[(5R,8R)-13-amino-8-[(3R)-4-amino-3-[(4-hydroxyphenyl)methyl]-4-oxobutanoyl]-13-imino-7-methyl-5-(4-methyl-2-oxohexyl)-6-oxotridecyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-2,6-dioxononan-3-yl]amino]-18-oxooctadecanoic acid
CID 147696541
tert-butyl N-[(5S)-6-[(1-amino-1-oxo-3-phenylpropan-2-yl)amino]-5-[[(2S)-2-[[(2R)-5-(diaminomethylideneamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]-6-oxohexyl]carbamate
CID 134251966
(2R)-2-amino-N-[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-(4-hydroxy-2,6-dimethylphenyl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-5-(diaminomethylideneamino)pentanamide
CID 71696625

Frequently Asked Questions

What is the IUPAC name of (2R,5S)-5-[[(2S)-2-[[(2R)-7-amino-2-[10-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)decanoylamino]-7-iminoheptanoyl]amino]-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]-2-benzyl-9-[10-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)decanoylamino]-4-oxononanamide?
The IUPAC name of (2R,5S)-5-[[(2S)-2-[[(2R)-7-amino-2-[10-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)decanoylamino]-7-iminoheptanoyl]amino]-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]-2-benzyl-9-[10-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)decanoylamino]-4-oxononanamide (CID 158177871) is (2R,5S)-5-[[(2S)-2-[[(2R)-7-amino-2-[10-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)decanoylamino]-7-iminoheptanoyl]amino]-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]-2-benzyl-9-[10-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)decanoylamino]-4-oxononanamide.
What is the SMILES notation for (2R,5S)-5-[[(2S)-2-[[(2R)-7-amino-2-[10-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)decanoylamino]-7-iminoheptanoyl]amino]-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]-2-benzyl-9-[10-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)decanoylamino]-4-oxononanamide?
The canonical SMILES for (2R,5S)-5-[[(2S)-2-[[(2R)-7-amino-2-[10-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)decanoylamino]-7-iminoheptanoyl]amino]-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]-2-benzyl-9-[10-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)decanoylamino]-4-oxononanamide is [H]/N=C(\N)CCCC[C@@H](NC(=O)CCCCCCCCCC1=C(C)C(=O)C(OC)=C(OC)C1=O)C(=O)N[C@@H](Cc1c(C)cc(O)cc1C)C(=O)N[C@@H](CCCCNC(=O)CCCCCCCCCC1=C(C)C(=O)C(OC)=C(OC)C1=O)C(=O)C[C@@H](Cc1ccccc1)C(N)=O.
What is the InChIKey of (2R,5S)-5-[[(2S)-2-[[(2R)-7-amino-2-[10-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)decanoylamino]-7-iminoheptanoyl]amino]-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]-2-benzyl-9-[10-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)decanoylamino]-4-oxononanamide?
The InChIKey is LSAWMBOGKKMXBJ-AFQQRWSXSA-N. The full InChI is InChI=1S/C72H103N7O15/c1-45-40-51(80)41-46(2)54(45)44-57(79-71(89)56(35-26-27-36-59(73)74)77-61(83)38-25-18-14-10-12-16-23-33-53-48(4)63(85)67(92-6)69(94-8)65(53)87)72(90)78-55(58(81)43-50(70(75)88)42-49-30-20-19-21-31-49)34-28-29-39-76-60(82)37-24-17-13-9-11-15-22-32-52-47(3)62(84)66(91-5)68(93-7)64(52)86/h19-21,30-31,40-41,50,55-57,80H,9-18,22-29,32-39,42-44H2,1-8H3,(H3,73,74)(H2,75,88)(H,76,82)(H,77,83)(H,78,90)(H,79,89)/t50-,55+,56-,57+/m1/s1.
What are the key properties of (2R,5S)-5-[[(2S)-2-[[(2R)-7-amino-2-[10-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)decanoylamino]-7-iminoheptanoyl]amino]-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]-2-benzyl-9-[10-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)decanoylamino]-4-oxononanamide?
(2R,5S)-5-[[(2S)-2-[[(2R)-7-amino-2-[10-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)decanoylamino]-7-iminoheptanoyl]amino]-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]-2-benzyl-9-[10-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)decanoylamino]-4-oxononanamide has a molecular weight of 1306.65 g/mol, XLogP of 9.06, 47 rotatable bonds, 8 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5S)-5-[[(2S)-2-[[(2R)-7-amino-2-[10-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)decanoylamino]-7-iminoheptanoyl]amino]-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]-2-benzyl-9-[10-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)decanoylamino]-4-oxononanamide is sourced from PubChem (CID 158177871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).