(2R)-N-[(4S,7R)-1-amino-8-[[(4S,7R)-11-amino-7-[[(4S,7R)-7-[[(2S)-1-amino-1-oxopropan-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]-2-[(3S)-6-(diaminomethylideneamino)-3-[[(2S,3R)-3-hydroxy-2-methylbutanoyl]amino]-2-oxohexyl]pentanediamide

C61H103N15O14 — CID 58528542

IUPAC(2R)-N-[(4S,7R)-1-amino-8-[[(4S,7R)-11-amino-7-[[(4S,7R)-7-[[(2S)-1-amino-1-oxopropan-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]-2-[(3S)-6-(diaminomethylideneamino)-3-[[(2S,3R)-3-hydroxy-2-methylbutanoyl]amino]-2-oxohexyl]pentanediamide
SMILESCC(C)C[C@H](CC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)CC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](CC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)CC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](C)[C@@H](C)O)Cc1ccc(O)cc1)C(=O)N[C@@H](C)C(N)=O
InChIInChI=1S/C61H103N15O14/c1-33(2)26-41(58(89)72-36(6)54(65)85)31-51(82)47(27-34(3)4)76-56(87)39(12-8-9-23-62)29-48(79)45(14-11-25-71-61(68)69)74-59(90)42(28-38-15-18-43(78)19-16-38)32-50(81)46(20-22-53(64)84)75-57(88)40(17-21-52(63)83)30-49(80)44(13-10-24-70-60(66)67)73-55(86)35(5)37(7)77/h15-16,18-19,33-37,39-42,44-47,77-78H,8-14,17,20-32,62H2,1-7H3,(H2,63,83)(H2,64,84)(H2,65,85)(H,72,89)(H,73,86)(H,74,90)(H,75,88)(H,76,87)(H4,66,67,70)(H4,68,69,71)/t35-,36-,37+,39+,40+,41+,42+,44-,45-,46-,47-/m0/s1
InChIKeyJXUBFIZAMHWCCJ-CGWCBWRSSA-N
MW1270.59 g/mol
LogP-0.96
Rot. Bonds48

About (2R)-N-[(4S,7R)-1-amino-8-[[(4S,7R)-11-amino-7-[[(4S,7R)-7-[[(2S)-1-amino-1-oxopropan-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]-2-[(3S)-6-(diaminomethylideneamino)-3-[[(2S,3R)-3-hydroxy-2-methylbutanoyl]amino]-2-oxohexyl]pentanediamide

(2R)-N-[(4S,7R)-1-amino-8-[[(4S,7R)-11-amino-7-[[(4S,7R)-7-[[(2S)-1-amino-1-oxopropan-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]-2-[(3S)-6-(diaminomethylideneamino)-3-[[(2S,3R)-3-hydroxy-2-methylbutanoyl]amino]-2-oxohexyl]pentanediamide (PubChem CID 58528542) has the molecular formula C61H103N15O14 and a molecular weight of 1270.59 g/mol. Its IUPAC name is (2R)-N-[(4S,7R)-1-amino-8-[[(4S,7R)-11-amino-7-[[(4S,7R)-7-[[(2S)-1-amino-1-oxopropan-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]-2-[(3S)-6-(diaminomethylideneamino)-3-[[(2S,3R)-3-hydroxy-2-methylbutanoyl]amino]-2-oxohexyl]pentanediamide.

Molecular Properties

Compound Name(2R)-N-[(4S,7R)-1-amino-8-[[(4S,7R)-11-amino-7-[[(4S,7R)-7-[[(2S)-1-amino-1-oxopropan-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]-2-[(3S)-6-(diaminomethylideneamino)-3-[[(2S,3R)-3-hydroxy-2-methylbutanoyl]amino]-2-oxohexyl]pentanediamide
PubChem CID58528542
Molecular FormulaC61H103N15O14
Molecular Weight1270.59 g/mol
Exact Mass1269.78
IUPAC Name(2R)-N-[(4S,7R)-1-amino-8-[[(4S,7R)-11-amino-7-[[(4S,7R)-7-[[(2S)-1-amino-1-oxopropan-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]-2-[(3S)-6-(diaminomethylideneamino)-3-[[(2S,3R)-3-hydroxy-2-methylbutanoyl]amino]-2-oxohexyl]pentanediamide
SMILESCC(C)C[C@H](CC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)CC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](CC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)CC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](C)[C@@H](C)O)Cc1ccc(O)cc1)C(=O)N[C@@H](C)C(N)=O
InChIInChI=1S/C61H103N15O14/c1-33(2)26-41(58(89)72-36(6)54(65)85)31-51(82)47(27-34(3)4)76-56(87)39(12-8-9-23-62)29-48(79)45(14-11-25-71-61(68)69)74-59(90)42(28-38-15-18-43(78)19-16-38)32-50(81)46(20-22-53(64)84)75-57(88)40(17-21-52(63)83)30-49(80)44(13-10-24-70-60(66)67)73-55(86)35(5)37(7)77/h15-16,18-19,33-37,39-42,44-47,77-78H,8-14,17,20-32,62H2,1-7H3,(H2,63,83)(H2,64,84)(H2,65,85)(H,72,89)(H,73,86)(H,74,90)(H,75,88)(H,76,87)(H4,66,67,70)(H4,68,69,71)/t35-,36-,37+,39+,40+,41+,42+,44-,45-,46-,47-/m0/s1
InChIKeyJXUBFIZAMHWCCJ-CGWCBWRSSA-N
XLogP-0.96
TPSA538.33 Ų
H-Bond Donors15
H-Bond Acceptors17
Rotatable Bonds48
Heavy Atoms90
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001270.59
LogP ≤ 5-0.96
H-Bond Donors ≤ 515
H-Bond Acceptors ≤ 1017

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 (2R)-N-[(4S,7R)-1-amino-8-[[(4S,7R)-11-amino-7-[[(4S,7R)-7-[[(2S)-1-amino-1-oxopropan-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]-2-[(3S)-6-(diaminomethylideneamino)-3-[[(2S,3R)-3-hydroxy-2-methylbutanoyl]amino]-2-oxohexyl]pentanediamide with MolForge

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Related Compounds

(2R,5S)-N-[(4S,7R)-11-amino-7-[[(4S,7R)-7-carbamoyl-2,9-dimethyl-5-oxodecan-4-yl]carbamoyl]-1-(diaminomethylideneamino)-5-oxoundecan-4-yl]-2-[(4-hydroxyphenyl)methyl]-5-(2-methylpropanoylamino)-4-oxooctanediamide
CID 58528502
(2R,5S)-5-[[(2R,5S)-2-(4-aminobutyl)-8-(diaminomethylideneamino)-5-[[(2S)-3-(4-hydroxyphenyl)-2-methylpropanoyl]amino]-4-oxooctanoyl]amino]-N-[(2S,5S)-1,9-diamino-2-(hydroxymethyl)-1,4-dioxononan-5-yl]-7-methyl-2-(2-methylpropyl)-4-oxooctanamide
CID 58528333
(3S,6R)-10-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]-3-[[(2S,5S)-5-[[(2S,5S)-8-(diaminomethylideneamino)-5-[[(2S)-2-ethyl-4-methylpentanoyl]amino]-2-[(1R)-1-hydroxyethyl]-4-oxooctanoyl]amino]-2-[(1R)-1-hydroxyethyl]-4-oxohexanoyl]amino]-4-oxodecanoic acid;(2R,5S)-2-(4-aminobutyl)-N-[(3S)-7-amino-2-oxoheptan-3-yl]-5-[[(2R)-5-[[2-(hexadecanoylamino)acetyl]amino]-2-[(4-hydroxyphenyl)methyl]-4-oxopentanoyl]amino]-4-oxooctanediamide
CID 162147529
(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
(2S)-5-amino-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]hexanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoic acid
CID 10147737
(3S,6R)-10-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]-3-[[(2S,5S)-5-[[(2S,5S)-8-(diaminomethylideneamino)-5-[[(2S)-2-ethyl-4-methylpentanoyl]amino]-2-(hydroxymethyl)-4-oxooctanoyl]amino]-2-[(1R)-1-hydroxyethyl]-4-oxohexanoyl]amino]-4-oxodecanoic acid;(2R,5S)-2-(4-aminobutyl)-N-[(3S)-7-amino-2-oxoheptan-3-yl]-5-[[(2R)-5-[[(2S)-2-(hexadecanoylamino)-3-hydroxypropanoyl]amino]-2-[(4-hydroxyphenyl)methyl]-4-oxopentanoyl]amino]-4-oxooctanediamide
CID 159571889
(3S,6R)-10-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]-3-[[(2S)-2-[(1R)-1-hydroxyethyl]-5-[[(2S)-3-hydroxy-2-methylpropanoyl]amino]-4-oxopentanoyl]amino]-4-oxodecanoic acid;(2R,5S)-2-(4-aminobutyl)-N-[(5S,8R)-1-amino-8-[[(4S)-1-(diaminomethylideneamino)-5-oxoheptan-4-yl]carbamoyl]-10-methyl-6-oxoundecan-5-yl]-5-[[(2R)-5-[[(2S)-2-(hexadecanoylamino)-4-methylsulfanylbutanoyl]amino]-2-[(4-hydroxyphenyl)methyl]-4-oxopentanoyl]amino]-4-oxooctanediamide
CID 160559012
(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]amino]hexanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]hexanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]hexanamide
CID 10677930
(3S,6R)-10-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]-3-[[(2S)-2-[(1R)-1-hydroxyethyl]-5-[[(2S)-3-hydroxy-2-methylpropanoyl]amino]-4-oxopentanoyl]amino]-4-oxodecanoic acid
CID 160559013
(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
(2S)-N-[(4R)-5-[[(4S,7R)-7-acetyl-1,11-diamino-1,5-dioxoundecan-4-yl]amino]-4-[(4-hydroxyphenyl)methyl]-2,5-dioxopentyl]-2-(2-methylsulfanylethyl)-4-oxononadecanamide;(3S,6R)-10-amino-3-[[(2S,5S)-5-[[(2S,5S)-5-[[(2R,5S)-9-amino-5-(methylamino)-2-(2-methylpropyl)-4-oxononanoyl]amino]-8-(diaminomethylideneamino)-2-(hydroxymethyl)-4-oxooctanoyl]amino]-2-[(1R)-1-hydroxyethyl]-7-methylsulfanyl-4-oxoheptanoyl]amino]-6-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoyl]-4-oxodecanoic acid
CID 160814281
(4S)-4-[[(2S)-6-amino-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]-3-carboxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoyl]amino]-5-oxopentanoyl]amino]hexanoyl]amino]-5-[[(2S)-1-[[(1S)-1-carboxy-4-(diaminomethylideneamino)butyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid
CID 10124975

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(4S,7R)-1-amino-8-[[(4S,7R)-11-amino-7-[[(4S,7R)-7-[[(2S)-1-amino-1-oxopropan-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]-2-[(3S)-6-(diaminomethylideneamino)-3-[[(2S,3R)-3-hydroxy-2-methylbutanoyl]amino]-2-oxohexyl]pentanediamide?
The IUPAC name of (2R)-N-[(4S,7R)-1-amino-8-[[(4S,7R)-11-amino-7-[[(4S,7R)-7-[[(2S)-1-amino-1-oxopropan-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]-2-[(3S)-6-(diaminomethylideneamino)-3-[[(2S,3R)-3-hydroxy-2-methylbutanoyl]amino]-2-oxohexyl]pentanediamide (CID 58528542) is (2R)-N-[(4S,7R)-1-amino-8-[[(4S,7R)-11-amino-7-[[(4S,7R)-7-[[(2S)-1-amino-1-oxopropan-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]-2-[(3S)-6-(diaminomethylideneamino)-3-[[(2S,3R)-3-hydroxy-2-methylbutanoyl]amino]-2-oxohexyl]pentanediamide.
What is the SMILES notation for (2R)-N-[(4S,7R)-1-amino-8-[[(4S,7R)-11-amino-7-[[(4S,7R)-7-[[(2S)-1-amino-1-oxopropan-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]-2-[(3S)-6-(diaminomethylideneamino)-3-[[(2S,3R)-3-hydroxy-2-methylbutanoyl]amino]-2-oxohexyl]pentanediamide?
The canonical SMILES for (2R)-N-[(4S,7R)-1-amino-8-[[(4S,7R)-11-amino-7-[[(4S,7R)-7-[[(2S)-1-amino-1-oxopropan-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]-2-[(3S)-6-(diaminomethylideneamino)-3-[[(2S,3R)-3-hydroxy-2-methylbutanoyl]amino]-2-oxohexyl]pentanediamide is CC(C)C[C@H](CC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)CC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](CC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)CC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](C)[C@@H](C)O)Cc1ccc(O)cc1)C(=O)N[C@@H](C)C(N)=O.
What is the InChIKey of (2R)-N-[(4S,7R)-1-amino-8-[[(4S,7R)-11-amino-7-[[(4S,7R)-7-[[(2S)-1-amino-1-oxopropan-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]-2-[(3S)-6-(diaminomethylideneamino)-3-[[(2S,3R)-3-hydroxy-2-methylbutanoyl]amino]-2-oxohexyl]pentanediamide?
The InChIKey is JXUBFIZAMHWCCJ-CGWCBWRSSA-N. The full InChI is InChI=1S/C61H103N15O14/c1-33(2)26-41(58(89)72-36(6)54(65)85)31-51(82)47(27-34(3)4)76-56(87)39(12-8-9-23-62)29-48(79)45(14-11-25-71-61(68)69)74-59(90)42(28-38-15-18-43(78)19-16-38)32-50(81)46(20-22-53(64)84)75-57(88)40(17-21-52(63)83)30-49(80)44(13-10-24-70-60(66)67)73-55(86)35(5)37(7)77/h15-16,18-19,33-37,39-42,44-47,77-78H,8-14,17,20-32,62H2,1-7H3,(H2,63,83)(H2,64,84)(H2,65,85)(H,72,89)(H,73,86)(H,74,90)(H,75,88)(H,76,87)(H4,66,67,70)(H4,68,69,71)/t35-,36-,37+,39+,40+,41+,42+,44-,45-,46-,47-/m0/s1.
What are the key properties of (2R)-N-[(4S,7R)-1-amino-8-[[(4S,7R)-11-amino-7-[[(4S,7R)-7-[[(2S)-1-amino-1-oxopropan-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]-2-[(3S)-6-(diaminomethylideneamino)-3-[[(2S,3R)-3-hydroxy-2-methylbutanoyl]amino]-2-oxohexyl]pentanediamide?
(2R)-N-[(4S,7R)-1-amino-8-[[(4S,7R)-11-amino-7-[[(4S,7R)-7-[[(2S)-1-amino-1-oxopropan-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]-2-[(3S)-6-(diaminomethylideneamino)-3-[[(2S,3R)-3-hydroxy-2-methylbutanoyl]amino]-2-oxohexyl]pentanediamide has a molecular weight of 1270.59 g/mol, XLogP of -0.96, 48 rotatable bonds, 15 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[(4S,7R)-1-amino-8-[[(4S,7R)-11-amino-7-[[(4S,7R)-7-[[(2S)-1-amino-1-oxopropan-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]-2-[(3S)-6-(diaminomethylideneamino)-3-[[(2S,3R)-3-hydroxy-2-methylbutanoyl]amino]-2-oxohexyl]pentanediamide is sourced from PubChem (CID 58528542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).