(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

C54H96N12O14 — CID 58528386

IUPAC(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
SMILESCCCCCCCCCCCCCCCC(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCC(=O)O)C(=O)CC(C(=O)N[C@@H](CC(N)=O)C(=O)C[C@@H](C)C(=O)NCC(=O)C[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CO)C(=O)CC)[C@@H](C)O
InChIInChI=1S/C54H96N12O14/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-23-47(74)63-40(22-20-27-61-54(58)59)52(80)64-39(24-25-48(75)76)45(72)30-38(35(4)68)51(79)65-41(31-46(55)73)44(71)28-34(3)49(77)62-32-37(69)29-36(21-19-26-60-53(56)57)50(78)66-42(33-67)43(70)6-2/h34-36,38-42,67-68H,5-33H2,1-4H3,(H2,55,73)(H,62,77)(H,63,74)(H,64,80)(H,65,79)(H,66,78)(H,75,76)(H4,56,57,60)(H4,58,59,61)/t34-,35-,36-,38?,39+,40+,41+,42+/m1/s1
InChIKeyXNQSVMREERYAFX-SHDCNCQBSA-N
MW1137.43 g/mol
LogP0.47
Rot. Bonds49

About (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

(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 (PubChem CID 58528386) has the molecular formula C54H96N12O14 and a molecular weight of 1137.43 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID58528386
Molecular FormulaC54H96N12O14
Molecular Weight1137.43 g/mol
Exact Mass1136.72
IUPAC Name(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
SMILESCCCCCCCCCCCCCCCC(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCC(=O)O)C(=O)CC(C(=O)N[C@@H](CC(N)=O)C(=O)C[C@@H](C)C(=O)NCC(=O)C[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CO)C(=O)CC)[C@@H](C)O
InChIInChI=1S/C54H96N12O14/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-23-47(74)63-40(22-20-27-61-54(58)59)52(80)64-39(24-25-48(75)76)45(72)30-38(35(4)68)51(79)65-41(31-46(55)73)44(71)28-34(3)49(77)62-32-37(69)29-36(21-19-26-60-53(56)57)50(78)66-42(33-67)43(70)6-2/h34-36,38-42,67-68H,5-33H2,1-4H3,(H2,55,73)(H,62,77)(H,63,74)(H,64,80)(H,65,79)(H,66,78)(H,75,76)(H4,56,57,60)(H4,58,59,61)/t34-,35-,36-,38?,39+,40+,41+,42+/m1/s1
InChIKeyXNQSVMREERYAFX-SHDCNCQBSA-N
XLogP0.47
TPSA463.43 Ų
H-Bond Donors13
H-Bond Acceptors15
Rotatable Bonds49
Heavy Atoms80
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001137.43
LogP ≤ 50.47
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1015

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 (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 with MolForge

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Related Compounds

(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
5-[[1-[[4-amino-1-[[1-[[2-[[1-[[1-[(1-amino-3-carboxy-1-oxopropan-2-yl)amino]-3-hydroxy-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-[[5-(diaminomethylideneamino)-2-(hexadecanoylamino)pentanoyl]amino]-5-oxopentanoic acid
CID 91533051
(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
(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,5R)-N-[(4R,7S)-7-[[(4R,7S)-1,10-bis(diaminomethylideneamino)-7-[[(4R)-1-(diaminomethylideneamino)-5-oxoheptan-4-yl]carbamoyl]-5-oxodecan-4-yl]carbamoyl]-1,10-bis(diaminomethylideneamino)-5-oxodecan-4-yl]-8-(diaminomethylideneamino)-2-[3-(diaminomethylideneamino)propyl]-5-[[(2S)-2-[3-(diaminomethylideneamino)propyl]-5-[[(2R,5R)-5-[[(5S)-5,7-dimethyl-4-oxooctanoyl]amino]-2-methyl-6-methylsulfanyl-4-oxohexanoyl]amino]-4-oxopentanoyl]amino]-4-oxooctanamide
CID 157378111
(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
(4R,7S,8S)-7-[[(2R,5S)-7-carboxy-2-[3-(diaminomethylideneamino)propyl]-5-(hexadecanoylamino)-4-oxoheptanoyl]amino]-8-methyl-6-oxo-4-(2-oxopropylcarbamoyl)decanoic acid
CID 58070966
(4R,7S,8S)-7-[[(2R)-7-carboxy-2-[3-(diaminomethylideneamino)propyl]-5-(hexadecanoylamino)-4-oxoheptanoyl]amino]-8-methyl-6-oxo-4-(2-oxopropylcarbamoyl)decanoic acid
CID 58071111
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
(2S)-5-(diaminomethylideneamino)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-5-(diaminomethylideneamino)-2-(octanoylamino)pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]pentanoic acid
CID 15953757
(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
(4S,7R)-11-amino-7-[[(4S,7R)-7-[[(2S,5R)-6-[[(2S,5S,6S)-5-carbamoyl-1-carboxy-6-methyl-3-oxooctan-2-yl]amino]-1-hydroxy-5-methyl-3,6-dioxohexan-2-yl]carbamoyl]-1,10-bis(diaminomethylideneamino)-5-oxodecan-4-yl]carbamoyl]-4-[[(2S)-5-(diaminomethylideneamino)-2-methylpentanoyl]amino]-5-oxoundecanoic acid
CID 58071102

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCCCCCCCCCCCCCCC(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCC(=O)O)C(=O)CC(C(=O)N[C@@H](CC(N)=O)C(=O)C[C@@H](C)C(=O)NCC(=O)C[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CO)C(=O)CC)[C@@H](C)O.
What is the InChIKey of (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?
The InChIKey is XNQSVMREERYAFX-SHDCNCQBSA-N. The full InChI is InChI=1S/C54H96N12O14/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-23-47(74)63-40(22-20-27-61-54(58)59)52(80)64-39(24-25-48(75)76)45(72)30-38(35(4)68)51(79)65-41(31-46(55)73)44(71)28-34(3)49(77)62-32-37(69)29-36(21-19-26-60-53(56)57)50(78)66-42(33-67)43(70)6-2/h34-36,38-42,67-68H,5-33H2,1-4H3,(H2,55,73)(H,62,77)(H,63,74)(H,64,80)(H,65,79)(H,66,78)(H,75,76)(H4,56,57,60)(H4,58,59,61)/t34-,35-,36-,38?,39+,40+,41+,42+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 1137.43 g/mol, XLogP of 0.47, 49 rotatable bonds, 13 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 58528386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).