(2S)-5-(diaminomethylideneamino)-2-[[9-[[(1S,2R,5R,7S,10S,11S,14R,15R,16S)-18-(4-methoxyphenyl)-10,14-dimethyl-15-(5-oxo-2H-furan-3-yl)-17,19-dioxapentacyclo[14.3.1.01,14.02,11.05,10]icosan-7-yl]oxy]-9-oxononanoyl]amino]pentanoic acid

C46H66N4O10 — CID 10795585

IUPAC(2S)-5-(diaminomethylideneamino)-2-[[9-[[(1S,2R,5R,7S,10S,11S,14R,15R,16S)-18-(4-methoxyphenyl)-10,14-dimethyl-15-(5-oxo-2H-furan-3-yl)-17,19-dioxapentacyclo[14.3.1.01,14.02,11.05,10]icosan-7-yl]oxy]-9-oxononanoyl]amino]pentanoic acid
SMILESCOc1ccc(C2O[C@H]3C[C@]4(O2)[C@@H]2CC[C@@H]5C[C@@H](OC(=O)CCCCCCCC(=O)N[C@@H](CCCN=C(N)N)C(=O)O)CC[C@]5(C)[C@H]2CC[C@]4(C)[C@H]3C2=CC(=O)OC2)cc1
InChIInChI=1S/C46H66N4O10/c1-44-21-19-32(58-38(52)12-8-6-4-5-7-11-37(51)50-35(41(54)55)10-9-23-49-43(47)48)25-30(44)15-18-34-33(44)20-22-45(2)40(29-24-39(53)57-27-29)36-26-46(34,45)60-42(59-36)28-13-16-31(56-3)17-14-28/h13-14,16-17,24,30,32-36,40,42H,4-12,15,18-23,25-27H2,1-3H3,(H,50,51)(H,54,55)(H4,47,48,49)/t30-,32+,33+,34-,35+,36+,40+,42?,44+,45-,46+/m1/s1
InChIKeyNBNWZNTUUZCACE-ZPHHCDHHSA-N
MW835.05 g/mol
LogP6.25
Rot. Bonds18

About (2S)-5-(diaminomethylideneamino)-2-[[9-[[(1S,2R,5R,7S,10S,11S,14R,15R,16S)-18-(4-methoxyphenyl)-10,14-dimethyl-15-(5-oxo-2H-furan-3-yl)-17,19-dioxapentacyclo[14.3.1.01,14.02,11.05,10]icosan-7-yl]oxy]-9-oxononanoyl]amino]pentanoic acid

(2S)-5-(diaminomethylideneamino)-2-[[9-[[(1S,2R,5R,7S,10S,11S,14R,15R,16S)-18-(4-methoxyphenyl)-10,14-dimethyl-15-(5-oxo-2H-furan-3-yl)-17,19-dioxapentacyclo[14.3.1.01,14.02,11.05,10]icosan-7-yl]oxy]-9-oxononanoyl]amino]pentanoic acid (PubChem CID 10795585) has the molecular formula C46H66N4O10 and a molecular weight of 835.05 g/mol. Its IUPAC name is (2S)-5-(diaminomethylideneamino)-2-[[9-[[(1S,2R,5R,7S,10S,11S,14R,15R,16S)-18-(4-methoxyphenyl)-10,14-dimethyl-15-(5-oxo-2H-furan-3-yl)-17,19-dioxapentacyclo[14.3.1.01,14.02,11.05,10]icosan-7-yl]oxy]-9-oxononanoyl]amino]pentanoic acid.

Molecular Properties

Compound Name(2S)-5-(diaminomethylideneamino)-2-[[9-[[(1S,2R,5R,7S,10S,11S,14R,15R,16S)-18-(4-methoxyphenyl)-10,14-dimethyl-15-(5-oxo-2H-furan-3-yl)-17,19-dioxapentacyclo[14.3.1.01,14.02,11.05,10]icosan-7-yl]oxy]-9-oxononanoyl]amino]pentanoic acid
PubChem CID10795585
Molecular FormulaC46H66N4O10
Molecular Weight835.05 g/mol
Exact Mass834.48
IUPAC Name(2S)-5-(diaminomethylideneamino)-2-[[9-[[(1S,2R,5R,7S,10S,11S,14R,15R,16S)-18-(4-methoxyphenyl)-10,14-dimethyl-15-(5-oxo-2H-furan-3-yl)-17,19-dioxapentacyclo[14.3.1.01,14.02,11.05,10]icosan-7-yl]oxy]-9-oxononanoyl]amino]pentanoic acid
SMILESCOc1ccc(C2O[C@H]3C[C@]4(O2)[C@@H]2CC[C@@H]5C[C@@H](OC(=O)CCCCCCCC(=O)N[C@@H](CCCN=C(N)N)C(=O)O)CC[C@]5(C)[C@H]2CC[C@]4(C)[C@H]3C2=CC(=O)OC2)cc1
InChIInChI=1S/C46H66N4O10/c1-44-21-19-32(58-38(52)12-8-6-4-5-7-11-37(51)50-35(41(54)55)10-9-23-49-43(47)48)25-30(44)15-18-34-33(44)20-22-45(2)40(29-24-39(53)57-27-29)36-26-46(34,45)60-42(59-36)28-13-16-31(56-3)17-14-28/h13-14,16-17,24,30,32-36,40,42H,4-12,15,18-23,25-27H2,1-3H3,(H,50,51)(H,54,55)(H4,47,48,49)/t30-,32+,33+,34-,35+,36+,40+,42?,44+,45-,46+/m1/s1
InChIKeyNBNWZNTUUZCACE-ZPHHCDHHSA-N
XLogP6.25
TPSA211.09 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds18
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500835.05
LogP ≤ 56.25
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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 (2S)-5-(diaminomethylideneamino)-2-[[9-[[(1S,2R,5R,7S,10S,11S,14R,15R,16S)-18-(4-methoxyphenyl)-10,14-dimethyl-15-(5-oxo-2H-furan-3-yl)-17,19-dioxapentacyclo[14.3.1.01,14.02,11.05,10]icosan-7-yl]oxy]-9-oxononanoyl]amino]pentanoic acid with MolForge

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Related Compounds

(2S)-5-(diaminomethylideneamino)-2-[[9-[[(3S,5R,8R,9S,10S,13R,14S,16S,17R)-14,16-dihydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-9-oxononanoyl]amino]pentanoic acid
CID 10652423
(2S)-5-(diaminomethylideneamino)-2-[[7-[[(3S,5R,8R,9S,10S,13R,14S,16S,17R)-14,16-dihydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-7-oxoheptanoyl]amino]pentanoic acid
CID 10747172
5-[[(1S,2R,5R,7S,10S,11S,14R,15R,16S)-18-(4-methoxyphenyl)-10,14-dimethyl-15-(5-oxo-2H-furan-3-yl)-17,19-dioxapentacyclo[14.3.1.01,14.02,11.05,10]icosan-7-yl]oxy]-5-oxopentanoic acid
CID 10817682
2-[[8-[[(3S,5R,10S,13R,14S,16S,17R)-16-acetyloxy-14-hydroxy-10,13-dimethyl-17-(2-oxopyran-4-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-8-oxooctanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
CID 10052
2-[[8-[[5-acetyloxy-7,11-dimethyl-6-(6-oxopyran-3-yl)-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecan-14-yl]oxy]-8-oxooctanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
CID 78384685
(2S)-2-[[8-[[(3S,5R,8R,9S,10S,13R,14S,16R,17R)-16-acetyloxy-14-hydroxy-10,13-dimethyl-17-(6-oxopyran-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-8-oxooctanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
CID 162885186
(2S)-5-(diaminomethylideneamino)-2-[[8-[[(1R,2S,4R,6S,7S,10R,11S,14R,16R)-16-hydroxy-7,11-dimethyl-6-(6-oxopyran-3-yl)-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecan-14-yl]oxy]-8-oxooctanoyl]amino]pentanoic acid
CID 23451537
2-[[8-[[(4R,5R,6R,7R,10S,11R,14S,16S)-5-acetyloxy-16-hydroxy-7,11-dimethyl-6-(6-oxopyran-3-yl)-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecan-14-yl]oxy]-8-oxooctanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
CID 137324569
4-[[(9S)-16-(3-carboxypropanoyloxy)-14-hydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-4-oxobutanoic acid
CID 46494891
(2S)-5-(diaminomethylideneamino)-2-[[4-[[(3S,5S,8S,9S,10R,13R,14S,17R)-5,14-dihydroxy-10,13-dimethyl-17-(6-oxopyran-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4-oxobutanoyl]amino]pentanoic acid
CID 163003878
[(3S,5S,8R,9S,10S,13R,14S,16S,17S)-16-(2-bromoacetyl)oxy-14-hydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] 2-bromoacetate
CID 124906320
[2-[[(8R,9S)-14-hydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-3-[2-(trimethylazaniumyl)acetyl]oxy-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-16-yl]oxy]-2-oxoethyl]-trimethylazanium
CID 46397427

Frequently Asked Questions

What is the IUPAC name of (2S)-5-(diaminomethylideneamino)-2-[[9-[[(1S,2R,5R,7S,10S,11S,14R,15R,16S)-18-(4-methoxyphenyl)-10,14-dimethyl-15-(5-oxo-2H-furan-3-yl)-17,19-dioxapentacyclo[14.3.1.01,14.02,11.05,10]icosan-7-yl]oxy]-9-oxononanoyl]amino]pentanoic acid?
The IUPAC name of (2S)-5-(diaminomethylideneamino)-2-[[9-[[(1S,2R,5R,7S,10S,11S,14R,15R,16S)-18-(4-methoxyphenyl)-10,14-dimethyl-15-(5-oxo-2H-furan-3-yl)-17,19-dioxapentacyclo[14.3.1.01,14.02,11.05,10]icosan-7-yl]oxy]-9-oxononanoyl]amino]pentanoic acid (CID 10795585) is (2S)-5-(diaminomethylideneamino)-2-[[9-[[(1S,2R,5R,7S,10S,11S,14R,15R,16S)-18-(4-methoxyphenyl)-10,14-dimethyl-15-(5-oxo-2H-furan-3-yl)-17,19-dioxapentacyclo[14.3.1.01,14.02,11.05,10]icosan-7-yl]oxy]-9-oxononanoyl]amino]pentanoic acid.
What is the SMILES notation for (2S)-5-(diaminomethylideneamino)-2-[[9-[[(1S,2R,5R,7S,10S,11S,14R,15R,16S)-18-(4-methoxyphenyl)-10,14-dimethyl-15-(5-oxo-2H-furan-3-yl)-17,19-dioxapentacyclo[14.3.1.01,14.02,11.05,10]icosan-7-yl]oxy]-9-oxononanoyl]amino]pentanoic acid?
The canonical SMILES for (2S)-5-(diaminomethylideneamino)-2-[[9-[[(1S,2R,5R,7S,10S,11S,14R,15R,16S)-18-(4-methoxyphenyl)-10,14-dimethyl-15-(5-oxo-2H-furan-3-yl)-17,19-dioxapentacyclo[14.3.1.01,14.02,11.05,10]icosan-7-yl]oxy]-9-oxononanoyl]amino]pentanoic acid is COc1ccc(C2O[C@H]3C[C@]4(O2)[C@@H]2CC[C@@H]5C[C@@H](OC(=O)CCCCCCCC(=O)N[C@@H](CCCN=C(N)N)C(=O)O)CC[C@]5(C)[C@H]2CC[C@]4(C)[C@H]3C2=CC(=O)OC2)cc1.
What is the InChIKey of (2S)-5-(diaminomethylideneamino)-2-[[9-[[(1S,2R,5R,7S,10S,11S,14R,15R,16S)-18-(4-methoxyphenyl)-10,14-dimethyl-15-(5-oxo-2H-furan-3-yl)-17,19-dioxapentacyclo[14.3.1.01,14.02,11.05,10]icosan-7-yl]oxy]-9-oxononanoyl]amino]pentanoic acid?
The InChIKey is NBNWZNTUUZCACE-ZPHHCDHHSA-N. The full InChI is InChI=1S/C46H66N4O10/c1-44-21-19-32(58-38(52)12-8-6-4-5-7-11-37(51)50-35(41(54)55)10-9-23-49-43(47)48)25-30(44)15-18-34-33(44)20-22-45(2)40(29-24-39(53)57-27-29)36-26-46(34,45)60-42(59-36)28-13-16-31(56-3)17-14-28/h13-14,16-17,24,30,32-36,40,42H,4-12,15,18-23,25-27H2,1-3H3,(H,50,51)(H,54,55)(H4,47,48,49)/t30-,32+,33+,34-,35+,36+,40+,42?,44+,45-,46+/m1/s1.
What are the key properties of (2S)-5-(diaminomethylideneamino)-2-[[9-[[(1S,2R,5R,7S,10S,11S,14R,15R,16S)-18-(4-methoxyphenyl)-10,14-dimethyl-15-(5-oxo-2H-furan-3-yl)-17,19-dioxapentacyclo[14.3.1.01,14.02,11.05,10]icosan-7-yl]oxy]-9-oxononanoyl]amino]pentanoic acid?
(2S)-5-(diaminomethylideneamino)-2-[[9-[[(1S,2R,5R,7S,10S,11S,14R,15R,16S)-18-(4-methoxyphenyl)-10,14-dimethyl-15-(5-oxo-2H-furan-3-yl)-17,19-dioxapentacyclo[14.3.1.01,14.02,11.05,10]icosan-7-yl]oxy]-9-oxononanoyl]amino]pentanoic acid has a molecular weight of 835.05 g/mol, XLogP of 6.25, 18 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-5-(diaminomethylideneamino)-2-[[9-[[(1S,2R,5R,7S,10S,11S,14R,15R,16S)-18-(4-methoxyphenyl)-10,14-dimethyl-15-(5-oxo-2H-furan-3-yl)-17,19-dioxapentacyclo[14.3.1.01,14.02,11.05,10]icosan-7-yl]oxy]-9-oxononanoyl]amino]pentanoic acid is sourced from PubChem (CID 10795585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).