N-[(4S,7S)-8-[[(4S,7R)-1-(diaminomethylideneamino)-9-methyl-7-(methylcarbamoyl)-5-oxodecan-4-yl]amino]-7-(hydroxymethyl)-2-methyl-5,8-dioxooctan-4-yl]hexadecanamide;(2S)-1-[(5S,6R)-6-hydroxy-5-[[(2S)-5-[[(2R,5S)-5-[[(2S,5S)-2-[(1R)-1-hydroxyethyl]-5,7-dimethyl-4-oxooctanoyl]amino]-2-(2-methylpropyl)-4-oxononanoyl]amino]-2-(hydroxymethyl)-4-oxopentanoyl]amino]-4-oxoheptanoyl]pyrrolidine-2-carboxamide

C83H149N11O18 — CID 158207084

IUPACN-[(4S,7S)-8-[[(4S,7R)-1-(diaminomethylideneamino)-9-methyl-7-(methylcarbamoyl)-5-oxodecan-4-yl]amino]-7-(hydroxymethyl)-2-methyl-5,8-dioxooctan-4-yl]hexadecanamide;(2S)-1-[(5S,6R)-6-hydroxy-5-[[(2S)-5-[[(2R,5S)-5-[[(2S,5S)-2-[(1R)-1-hydroxyethyl]-5,7-dimethyl-4-oxooctanoyl]amino]-2-(2-methylpropyl)-4-oxononanoyl]amino]-2-(hydroxymethyl)-4-oxopentanoyl]amino]-4-oxoheptanoyl]pyrrolidine-2-carboxamide
SMILESCCCCCCCCCCCCCCCC(=O)N[C@@H](CC(C)C)C(=O)C[C@@H](CO)C(=O)N[C@@H](CCCN=C(N)N)C(=O)C[C@@H](CC(C)C)C(=O)NC.CCCC[C@H](NC(=O)[C@@H](CC(=O)[C@@H](C)CC(C)C)[C@@H](C)O)C(=O)C[C@@H](CC(C)C)C(=O)NCC(=O)C[C@@H](CO)C(=O)N[C@H](C(=O)CCC(=O)N1CCC[C@H]1C(N)=O)[C@@H](C)O
InChIInChI=1S/C43H73N5O12.C40H76N6O6/c1-9-10-12-33(46-43(60)32(27(7)50)21-36(54)26(6)17-24(2)3)37(55)20-29(18-25(4)5)41(58)45-22-31(52)19-30(23-49)42(59)47-39(28(8)51)35(53)14-15-38(56)48-16-11-13-34(48)40(44)57;1-7-8-9-10-11-12-13-14-15-16-17-18-19-22-37(50)45-34(25-30(4)5)36(49)27-32(28-47)39(52)46-33(21-20-23-44-40(41)42)35(48)26-31(24-29(2)3)38(51)43-6/h24-30,32-34,39,49-51H,9-23H2,1-8H3,(H2,44,57)(H,45,58)(H,46,60)(H,47,59);29-34,47H,7-28H2,1-6H3,(H,43,51)(H,45,50)(H,46,52)(H4,41,42,44)/t26-,27+,28+,29+,30-,32-,33-,34-,39-;31-,32+,33+,34+/m01/s1
InChIKeyGBPXLWHVEUVKPS-YZOMZIPYSA-N
MW1589.16 g/mol
LogP6.77
Rot. Bonds63

About N-[(4S,7S)-8-[[(4S,7R)-1-(diaminomethylideneamino)-9-methyl-7-(methylcarbamoyl)-5-oxodecan-4-yl]amino]-7-(hydroxymethyl)-2-methyl-5,8-dioxooctan-4-yl]hexadecanamide;(2S)-1-[(5S,6R)-6-hydroxy-5-[[(2S)-5-[[(2R,5S)-5-[[(2S,5S)-2-[(1R)-1-hydroxyethyl]-5,7-dimethyl-4-oxooctanoyl]amino]-2-(2-methylpropyl)-4-oxononanoyl]amino]-2-(hydroxymethyl)-4-oxopentanoyl]amino]-4-oxoheptanoyl]pyrrolidine-2-carboxamide

N-[(4S,7S)-8-[[(4S,7R)-1-(diaminomethylideneamino)-9-methyl-7-(methylcarbamoyl)-5-oxodecan-4-yl]amino]-7-(hydroxymethyl)-2-methyl-5,8-dioxooctan-4-yl]hexadecanamide;(2S)-1-[(5S,6R)-6-hydroxy-5-[[(2S)-5-[[(2R,5S)-5-[[(2S,5S)-2-[(1R)-1-hydroxyethyl]-5,7-dimethyl-4-oxooctanoyl]amino]-2-(2-methylpropyl)-4-oxononanoyl]amino]-2-(hydroxymethyl)-4-oxopentanoyl]amino]-4-oxoheptanoyl]pyrrolidine-2-carboxamide (PubChem CID 158207084) has the molecular formula C83H149N11O18 and a molecular weight of 1589.16 g/mol. Its IUPAC name is N-[(4S,7S)-8-[[(4S,7R)-1-(diaminomethylideneamino)-9-methyl-7-(methylcarbamoyl)-5-oxodecan-4-yl]amino]-7-(hydroxymethyl)-2-methyl-5,8-dioxooctan-4-yl]hexadecanamide;(2S)-1-[(5S,6R)-6-hydroxy-5-[[(2S)-5-[[(2R,5S)-5-[[(2S,5S)-2-[(1R)-1-hydroxyethyl]-5,7-dimethyl-4-oxooctanoyl]amino]-2-(2-methylpropyl)-4-oxononanoyl]amino]-2-(hydroxymethyl)-4-oxopentanoyl]amino]-4-oxoheptanoyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound NameN-[(4S,7S)-8-[[(4S,7R)-1-(diaminomethylideneamino)-9-methyl-7-(methylcarbamoyl)-5-oxodecan-4-yl]amino]-7-(hydroxymethyl)-2-methyl-5,8-dioxooctan-4-yl]hexadecanamide;(2S)-1-[(5S,6R)-6-hydroxy-5-[[(2S)-5-[[(2R,5S)-5-[[(2S,5S)-2-[(1R)-1-hydroxyethyl]-5,7-dimethyl-4-oxooctanoyl]amino]-2-(2-methylpropyl)-4-oxononanoyl]amino]-2-(hydroxymethyl)-4-oxopentanoyl]amino]-4-oxoheptanoyl]pyrrolidine-2-carboxamide
PubChem CID158207084
Molecular FormulaC83H149N11O18
Molecular Weight1589.16 g/mol
Exact Mass1588.11
IUPAC NameN-[(4S,7S)-8-[[(4S,7R)-1-(diaminomethylideneamino)-9-methyl-7-(methylcarbamoyl)-5-oxodecan-4-yl]amino]-7-(hydroxymethyl)-2-methyl-5,8-dioxooctan-4-yl]hexadecanamide;(2S)-1-[(5S,6R)-6-hydroxy-5-[[(2S)-5-[[(2R,5S)-5-[[(2S,5S)-2-[(1R)-1-hydroxyethyl]-5,7-dimethyl-4-oxooctanoyl]amino]-2-(2-methylpropyl)-4-oxononanoyl]amino]-2-(hydroxymethyl)-4-oxopentanoyl]amino]-4-oxoheptanoyl]pyrrolidine-2-carboxamide
SMILESCCCCCCCCCCCCCCCC(=O)N[C@@H](CC(C)C)C(=O)C[C@@H](CO)C(=O)N[C@@H](CCCN=C(N)N)C(=O)C[C@@H](CC(C)C)C(=O)NC.CCCC[C@H](NC(=O)[C@@H](CC(=O)[C@@H](C)CC(C)C)[C@@H](C)O)C(=O)C[C@@H](CC(C)C)C(=O)NCC(=O)C[C@@H](CO)C(=O)N[C@H](C(=O)CCC(=O)N1CCC[C@H]1C(N)=O)[C@@H](C)O
InChIInChI=1S/C43H73N5O12.C40H76N6O6/c1-9-10-12-33(46-43(60)32(27(7)50)21-36(54)26(6)17-24(2)3)37(55)20-29(18-25(4)5)41(58)45-22-31(52)19-30(23-49)42(59)47-39(28(8)51)35(53)14-15-38(56)48-16-11-13-34(48)40(44)57;1-7-8-9-10-11-12-13-14-15-16-17-18-19-22-37(50)45-34(25-30(4)5)36(49)27-32(28-47)39(52)46-33(21-20-23-44-40(41)42)35(48)26-31(24-29(2)3)38(51)43-6/h24-30,32-34,39,49-51H,9-23H2,1-8H3,(H2,44,57)(H,45,58)(H,46,60)(H,47,59);29-34,47H,7-28H2,1-6H3,(H,43,51)(H,45,50)(H,46,52)(H4,41,42,44)/t26-,27+,28+,29+,30-,32-,33-,34-,39-;31-,32+,33+,34+/m01/s1
InChIKeyGBPXLWHVEUVKPS-YZOMZIPYSA-N
XLogP6.77
TPSA485.74 Ų
H-Bond Donors13
H-Bond Acceptors19
Rotatable Bonds63
Heavy Atoms112
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001589.16
LogP ≤ 56.77
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1019

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 N-[(4S,7S)-8-[[(4S,7R)-1-(diaminomethylideneamino)-9-methyl-7-(methylcarbamoyl)-5-oxodecan-4-yl]amino]-7-(hydroxymethyl)-2-methyl-5,8-dioxooctan-4-yl]hexadecanamide;(2S)-1-[(5S,6R)-6-hydroxy-5-[[(2S)-5-[[(2R,5S)-5-[[(2S,5S)-2-[(1R)-1-hydroxyethyl]-5,7-dimethyl-4-oxooctanoyl]amino]-2-(2-methylpropyl)-4-oxononanoyl]amino]-2-(hydroxymethyl)-4-oxopentanoyl]amino]-4-oxoheptanoyl]pyrrolidine-2-carboxamide with MolForge

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Launch Full Analysis

Related Compounds

N-[(4S)-5-[[(4R)-7-(diaminomethylideneamino)-4-[[(4S,7R)-10-(diaminomethylideneamino)-2,7-dimethyl-5-oxodecan-4-yl]carbamoyl]-2-oxoheptyl]amino]-4-(hydroxymethyl)-2,5-dioxopentyl]hexadecanamide
CID 58538212
(3S,6R)-10-amino-3-[[(2S,5S)-5-[[(2S,5S)-5-[[(2R,5R)-9-amino-5-methyl-2-(2-methylpropyl)-4-oxononanoyl]amino]-8-(diaminomethylideneamino)-2-(hydroxymethyl)-4-oxooctanoyl]amino]-2-[(1R)-1-hydroxyethyl]-7-methylsulfanyl-4-oxoheptanoyl]amino]-6-[[(2S,5R)-5-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]carbamoyl]-8-(diaminomethylideneamino)-1-(4-hydroxyphenyl)-3-oxooctan-2-yl]carbamoyl]-4-oxodecanoic acid;(3S,6R)-10-amino-3-[[(2S,5S)-5-[[(2S,5S)-5-[[(2R,5S)-9-amino-5-methyl-2-(2-methylpropyl)-4-oxononanoyl]amino]-8-(diaminomethylideneamino)-2-(hydroxymethyl)-4-oxooctanoyl]amino]-2-[(1R)-1-hydroxyethyl]-7-methylsulfanyl-4-oxoheptanoyl]amino]-6-[[(2S,5R)-5-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]carbamoyl]-8-(diaminomethylideneamino)-1-(4-hydroxyphenyl)-3-oxooctan-2-yl]carbamoyl]-4-oxodecanoic acid;(2R,5S)-2-(4-aminobutyl)-5-[[(2R)-5-[[(2S)-2-(hexadecanoylamino)-4-methylsulfanylbutanoyl]amino]-2-[(4-hydroxyphenyl)methyl]-4-oxopentanoyl]amino]-N-methyl-4-oxooctanediamide;(2S,5S)-2-(4-aminobutyl)-5-[[(2R)-5-[[(2S)-2-(hexadecanoylamino)-4-methylsulfanylbutanoyl]amino]-2-[(4-hydroxyphenyl)methyl]-4-oxopentanoyl]amino]-N-methyl-4-oxooctanediamide
CID 157471493
(2R,5S)-N-[(3S,6S)-7-[(2-amino-2-oxoethyl)amino]-6-(hydroxymethyl)-2-methyl-4,7-dioxoheptan-3-yl]-5-[[(2S)-5-(diaminomethylideneamino)-2-methylpentanoyl]amino]-2-[3-(diaminomethylideneamino)propyl]-7-methyl-4-oxooctanamide;(2S)-2-[(3S)-3-[[(2S)-4-[(2S)-1-[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-(hexadecanoylamino)-4-methylpentanoyl]amino]propanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoyl]amino]pentanoyl]pyrrolidin-2-yl]-4-oxo-2-propan-2-ylbutanoyl]amino]-2-oxobutyl]-N-[(2S,5R)-8-(diaminomethylideneamino)-5-[[(4S)-2-methyl-5-oxoheptan-4-yl]carbamoyl]-3-oxooctan-2-yl]butanediamide
CID 159060598
(3S,6R)-9-(diaminomethylideneamino)-3-[[(2S,5S)-5-(hexadecanoylamino)-6-hydroxy-2-[(1R)-1-hydroxyethyl]-4-oxohexanoyl]amino]-6-[[(4S)-2-methyl-5-oxoheptan-4-yl]carbamoyl]-4-oxononanoic acid
CID 58538151
(2S,3R)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-1-[(2S)-2-[[2-[[(2S,3R)-2-[[(2S)-2-(hexadecanoylamino)propanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]pentanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoic acid
CID 11499127
(3S,6R)-10-amino-3-[[(2S,5S)-5-[[(2S,5S)-5-[[(2R,5S)-9-amino-5-methyl-2-(2-methylpropyl)-4-oxononanoyl]amino]-8-(diaminomethylideneamino)-2-(hydroxymethyl)-4-oxooctanoyl]amino]-2-[(1R)-1-hydroxyethyl]-7-methylsulfanyl-4-oxoheptanoyl]amino]-6-[[(2S,5R)-5-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]carbamoyl]-8-(diaminomethylideneamino)-1-(4-hydroxyphenyl)-3-oxooctan-2-yl]carbamoyl]-4-oxodecanoic acid;(3S,6S,7R)-3-[[(2R,5S)-9-amino-1-[[(4S,7R)-7-carbamoyl-1-(diaminomethylideneamino)-9-methyl-5-oxodecan-4-yl]amino]-2-[(4-hydroxyphenyl)methyl]-1,4-dioxononan-5-yl]carbamoyl]-6-[[(2S,5S)-5-[[(2R,5S)-5-[[(2S)-6-amino-2-methylhexanoyl]amino]-2-[3-(diaminomethylideneamino)propyl]-7-methyl-4-oxooctanoyl]amino]-6-hydroxy-2-(2-methylsulfanylethyl)-4-oxohexanoyl]amino]-7-hydroxy-5-oxooctanoic acid;N-[(2S)-1-[[(4R)-5-[[(2S,5R)-9-amino-5-(methylcarbamoyl)-3-oxononan-2-yl]amino]-4-[(4-hydroxyphenyl)methyl]-2,5-dioxopentyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]hexadecanamide;(2R)-2-[(3S)-3-[[(5S)-5-(hexadecanoylamino)-7-methylsulfanyl-4-oxoheptanoyl]amino]-4-(4-hydroxyphenyl)-2-oxobutyl]-N-[(2S)-3-oxopentan-2-yl]pentanediamide
CID 158986196
(4S,7S,8R)-7-[[(3S,6R)-1-amino-7-[[(4R)-7-(diaminomethylideneamino)-4-[[(2S)-1-hydroxy-3-oxopentan-2-yl]carbamoyl]-2-oxoheptyl]amino]-6-methyl-1,4,7-trioxoheptan-3-yl]carbamoyl]-4-[[(2S)-5-(diaminomethylideneamino)-2-(hexadecanoylamino)pentanoyl]amino]-8-hydroxy-5-oxononanoic acid
CID 58528386
(3S,6S,7R)-6-[[(5S,8R)-11-amino-8-[[(4S,7R)-1-amino-8-[[(4S,7R)-11-amino-7-[[(4S,7R)-7-[[(2S,5S)-6-amino-5-(hydroxymethyl)-3,6-dioxo-1-phenylhexan-2-yl]carbamoyl]-2,9-dimethyl-5-oxodecan-4-yl]carbamoyl]-1-(diaminomethylideneamino)-5-oxoundecan-4-yl]amino]-7-[(4-hydroxyphenyl)methyl]-1,5,8-trioxooctan-4-yl]carbamoyl]-1-(diaminomethylideneamino)-6,11-dioxoundecan-5-yl]carbamoyl]-7-hydroxy-3-methyl-4-oxooctanoic acid;(3S,6S,7R)-6-[[(5S,8R)-11-amino-8-[[(4S,7R)-1-amino-8-[[(4S,7R)-11-amino-7-[[(4S,7R)-7-carbamoyl-2,9-dimethyl-5-oxodecan-4-yl]carbamoyl]-1-(diaminomethylideneamino)-5-oxoundecan-4-yl]amino]-7-[(4-hydroxyphenyl)methyl]-1,5,8-trioxooctan-4-yl]carbamoyl]-1-(diaminomethylideneamino)-6,11-dioxoundecan-5-yl]carbamoyl]-7-hydroxy-3-methyl-4-oxooctanoic acid;bis((4R,7S)-4-[[(2R,3S,6S)-8-amino-6-[[(2S)-6-[[(4S,7S)-1-(diaminomethylideneamino)-7-(hydroxymethyl)-8-(methylamino)-5,8-dioxooctan-4-yl]amino]-3,6-dioxohexan-2-yl]carbamoyl]-2-hydroxy-4,8-dioxooctan-3-yl]carbamoyl]-10-(diaminomethylideneamino)-7-(hexadecanoylamino)-6-oxodecanoic acid)
CID 158391670
N-[(4S,7S)-7-[[(4S,7R)-8-[[(2R,3S,6R)-10-amino-2-hydroxy-6-[[(2R)-4-methylpentan-2-yl]carbamoyl]-4-oxodecan-3-yl]amino]-2,7-dimethyl-5,8-dioxooctan-4-yl]carbamoyl]-1-(diaminomethylideneamino)-8-methyl-5-oxononan-4-yl]hexadecanamide
CID 58528467
(4R,7S)-4-[[(2R,3S,6S)-8-amino-6-[[(2S)-6-[[(4S,7S)-8-[[(2S,5S,6R)-5-[[(4S,7R)-10-amino-7-carbamoyl-1-(diaminomethylideneamino)-5,10-dioxodecan-4-yl]carbamoyl]-1-carboxy-6-hydroxy-3-oxoheptan-2-yl]amino]-1-(diaminomethylideneamino)-7-(hydroxymethyl)-5,8-dioxooctan-4-yl]amino]-3,6-dioxohexan-2-yl]carbamoyl]-2-hydroxy-4,8-dioxooctan-3-yl]carbamoyl]-10-(diaminomethylideneamino)-7-(hexadecanoylamino)-6-oxodecanoic acid
CID 58528446
(2S)-N-[(2S,5R)-5-[[(4S,7R)-7-[[(4S,7R)-7-[[(3S,6S)-7-amino-6-(hydroxymethyl)-2-methyl-4,7-dioxoheptan-3-yl]carbamoyl]-10-(diaminomethylideneamino)-2-methyl-5-oxodecan-4-yl]carbamoyl]-10-(diaminomethylideneamino)-2-methyl-5-oxodecan-4-yl]carbamoyl]-8-(diaminomethylideneamino)-3-oxooctan-2-yl]-2-[(3S)-3-[[(2S)-4-[(2S)-1-[(2R,5S)-2-[3-(diaminomethylideneamino)propyl]-5-(hexadecanoylamino)-6-methyl-4-oxoheptanoyl]pyrrolidin-2-yl]-4-oxo-2-propan-2-ylbutanoyl]amino]-2-oxobutyl]butanediamide;(2S)-N-[(2S,5R)-5-[[(4S,7R)-7-[[(4S,7R)-7-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]carbamoyl]-10-(diaminomethylideneamino)-2-methyl-5-oxodecan-4-yl]carbamoyl]-10-(diaminomethylideneamino)-2-methyl-5-oxodecan-4-yl]carbamoyl]-8-(diaminomethylideneamino)-3-oxooctan-2-yl]-2-[(3S)-3-[[(2S)-4-[(2S)-1-[(2R,5S)-2-[3-(diaminomethylideneamino)propyl]-5-(hexadecanoylamino)-6-methyl-4-oxoheptanoyl]pyrrolidin-2-yl]-4-oxo-2-propan-2-ylbutanoyl]amino]-2-oxobutyl]butanediamide;methane
CID 157389150
N-[(2S)-1-[[(4S,7R)-1-(diaminomethylideneamino)-8-[[(2R,3S,6R)-2-hydroxy-8-methyl-6-(methylcarbamoyl)-4-oxononan-3-yl]amino]-7-(1H-indol-3-ylmethyl)-5,8-dioxooctan-4-yl]amino]-3-hydroxy-1-oxopropan-2-yl]hexadecanamide
CID 58528645

Frequently Asked Questions

What is the IUPAC name of N-[(4S,7S)-8-[[(4S,7R)-1-(diaminomethylideneamino)-9-methyl-7-(methylcarbamoyl)-5-oxodecan-4-yl]amino]-7-(hydroxymethyl)-2-methyl-5,8-dioxooctan-4-yl]hexadecanamide;(2S)-1-[(5S,6R)-6-hydroxy-5-[[(2S)-5-[[(2R,5S)-5-[[(2S,5S)-2-[(1R)-1-hydroxyethyl]-5,7-dimethyl-4-oxooctanoyl]amino]-2-(2-methylpropyl)-4-oxononanoyl]amino]-2-(hydroxymethyl)-4-oxopentanoyl]amino]-4-oxoheptanoyl]pyrrolidine-2-carboxamide?
The IUPAC name of N-[(4S,7S)-8-[[(4S,7R)-1-(diaminomethylideneamino)-9-methyl-7-(methylcarbamoyl)-5-oxodecan-4-yl]amino]-7-(hydroxymethyl)-2-methyl-5,8-dioxooctan-4-yl]hexadecanamide;(2S)-1-[(5S,6R)-6-hydroxy-5-[[(2S)-5-[[(2R,5S)-5-[[(2S,5S)-2-[(1R)-1-hydroxyethyl]-5,7-dimethyl-4-oxooctanoyl]amino]-2-(2-methylpropyl)-4-oxononanoyl]amino]-2-(hydroxymethyl)-4-oxopentanoyl]amino]-4-oxoheptanoyl]pyrrolidine-2-carboxamide (CID 158207084) is N-[(4S,7S)-8-[[(4S,7R)-1-(diaminomethylideneamino)-9-methyl-7-(methylcarbamoyl)-5-oxodecan-4-yl]amino]-7-(hydroxymethyl)-2-methyl-5,8-dioxooctan-4-yl]hexadecanamide;(2S)-1-[(5S,6R)-6-hydroxy-5-[[(2S)-5-[[(2R,5S)-5-[[(2S,5S)-2-[(1R)-1-hydroxyethyl]-5,7-dimethyl-4-oxooctanoyl]amino]-2-(2-methylpropyl)-4-oxononanoyl]amino]-2-(hydroxymethyl)-4-oxopentanoyl]amino]-4-oxoheptanoyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for N-[(4S,7S)-8-[[(4S,7R)-1-(diaminomethylideneamino)-9-methyl-7-(methylcarbamoyl)-5-oxodecan-4-yl]amino]-7-(hydroxymethyl)-2-methyl-5,8-dioxooctan-4-yl]hexadecanamide;(2S)-1-[(5S,6R)-6-hydroxy-5-[[(2S)-5-[[(2R,5S)-5-[[(2S,5S)-2-[(1R)-1-hydroxyethyl]-5,7-dimethyl-4-oxooctanoyl]amino]-2-(2-methylpropyl)-4-oxononanoyl]amino]-2-(hydroxymethyl)-4-oxopentanoyl]amino]-4-oxoheptanoyl]pyrrolidine-2-carboxamide?
The canonical SMILES for N-[(4S,7S)-8-[[(4S,7R)-1-(diaminomethylideneamino)-9-methyl-7-(methylcarbamoyl)-5-oxodecan-4-yl]amino]-7-(hydroxymethyl)-2-methyl-5,8-dioxooctan-4-yl]hexadecanamide;(2S)-1-[(5S,6R)-6-hydroxy-5-[[(2S)-5-[[(2R,5S)-5-[[(2S,5S)-2-[(1R)-1-hydroxyethyl]-5,7-dimethyl-4-oxooctanoyl]amino]-2-(2-methylpropyl)-4-oxononanoyl]amino]-2-(hydroxymethyl)-4-oxopentanoyl]amino]-4-oxoheptanoyl]pyrrolidine-2-carboxamide is CCCCCCCCCCCCCCCC(=O)N[C@@H](CC(C)C)C(=O)C[C@@H](CO)C(=O)N[C@@H](CCCN=C(N)N)C(=O)C[C@@H](CC(C)C)C(=O)NC.CCCC[C@H](NC(=O)[C@@H](CC(=O)[C@@H](C)CC(C)C)[C@@H](C)O)C(=O)C[C@@H](CC(C)C)C(=O)NCC(=O)C[C@@H](CO)C(=O)N[C@H](C(=O)CCC(=O)N1CCC[C@H]1C(N)=O)[C@@H](C)O.
What is the InChIKey of N-[(4S,7S)-8-[[(4S,7R)-1-(diaminomethylideneamino)-9-methyl-7-(methylcarbamoyl)-5-oxodecan-4-yl]amino]-7-(hydroxymethyl)-2-methyl-5,8-dioxooctan-4-yl]hexadecanamide;(2S)-1-[(5S,6R)-6-hydroxy-5-[[(2S)-5-[[(2R,5S)-5-[[(2S,5S)-2-[(1R)-1-hydroxyethyl]-5,7-dimethyl-4-oxooctanoyl]amino]-2-(2-methylpropyl)-4-oxononanoyl]amino]-2-(hydroxymethyl)-4-oxopentanoyl]amino]-4-oxoheptanoyl]pyrrolidine-2-carboxamide?
The InChIKey is GBPXLWHVEUVKPS-YZOMZIPYSA-N. The full InChI is InChI=1S/C43H73N5O12.C40H76N6O6/c1-9-10-12-33(46-43(60)32(27(7)50)21-36(54)26(6)17-24(2)3)37(55)20-29(18-25(4)5)41(58)45-22-31(52)19-30(23-49)42(59)47-39(28(8)51)35(53)14-15-38(56)48-16-11-13-34(48)40(44)57;1-7-8-9-10-11-12-13-14-15-16-17-18-19-22-37(50)45-34(25-30(4)5)36(49)27-32(28-47)39(52)46-33(21-20-23-44-40(41)42)35(48)26-31(24-29(2)3)38(51)43-6/h24-30,32-34,39,49-51H,9-23H2,1-8H3,(H2,44,57)(H,45,58)(H,46,60)(H,47,59);29-34,47H,7-28H2,1-6H3,(H,43,51)(H,45,50)(H,46,52)(H4,41,42,44)/t26-,27+,28+,29+,30-,32-,33-,34-,39-;31-,32+,33+,34+/m01/s1.
What are the key properties of N-[(4S,7S)-8-[[(4S,7R)-1-(diaminomethylideneamino)-9-methyl-7-(methylcarbamoyl)-5-oxodecan-4-yl]amino]-7-(hydroxymethyl)-2-methyl-5,8-dioxooctan-4-yl]hexadecanamide;(2S)-1-[(5S,6R)-6-hydroxy-5-[[(2S)-5-[[(2R,5S)-5-[[(2S,5S)-2-[(1R)-1-hydroxyethyl]-5,7-dimethyl-4-oxooctanoyl]amino]-2-(2-methylpropyl)-4-oxononanoyl]amino]-2-(hydroxymethyl)-4-oxopentanoyl]amino]-4-oxoheptanoyl]pyrrolidine-2-carboxamide?
N-[(4S,7S)-8-[[(4S,7R)-1-(diaminomethylideneamino)-9-methyl-7-(methylcarbamoyl)-5-oxodecan-4-yl]amino]-7-(hydroxymethyl)-2-methyl-5,8-dioxooctan-4-yl]hexadecanamide;(2S)-1-[(5S,6R)-6-hydroxy-5-[[(2S)-5-[[(2R,5S)-5-[[(2S,5S)-2-[(1R)-1-hydroxyethyl]-5,7-dimethyl-4-oxooctanoyl]amino]-2-(2-methylpropyl)-4-oxononanoyl]amino]-2-(hydroxymethyl)-4-oxopentanoyl]amino]-4-oxoheptanoyl]pyrrolidine-2-carboxamide has a molecular weight of 1589.16 g/mol, XLogP of 6.77, 63 rotatable bonds, 13 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4S,7S)-8-[[(4S,7R)-1-(diaminomethylideneamino)-9-methyl-7-(methylcarbamoyl)-5-oxodecan-4-yl]amino]-7-(hydroxymethyl)-2-methyl-5,8-dioxooctan-4-yl]hexadecanamide;(2S)-1-[(5S,6R)-6-hydroxy-5-[[(2S)-5-[[(2R,5S)-5-[[(2S,5S)-2-[(1R)-1-hydroxyethyl]-5,7-dimethyl-4-oxooctanoyl]amino]-2-(2-methylpropyl)-4-oxononanoyl]amino]-2-(hydroxymethyl)-4-oxopentanoyl]amino]-4-oxoheptanoyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 158207084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).