(4R,7S,8S)-7-[[(2R)-5-[[(2R)-2-(4-aminobutyl)-8-(diaminomethylideneamino)-5-[[(2S)-2-(hexadecanoylamino)-3-phenylpropanoyl]amino]-4-oxooctanoyl]amino]-7-carboxy-2-[3-(diaminomethylideneamino)propyl]-4-oxoheptanoyl]amino]-8-methyl-6-oxo-4-(2-oxobutylcarbamoyl)decanoic acid

C66H112N12O13 — CID 58070948

IUPAC(4R,7S,8S)-7-[[(2R)-5-[[(2R)-2-(4-aminobutyl)-8-(diaminomethylideneamino)-5-[[(2S)-2-(hexadecanoylamino)-3-phenylpropanoyl]amino]-4-oxooctanoyl]amino]-7-carboxy-2-[3-(diaminomethylideneamino)propyl]-4-oxoheptanoyl]amino]-8-methyl-6-oxo-4-(2-oxobutylcarbamoyl)decanoic acid
SMILESCCCCCCCCCCCCCCCC(=O)N[C@@H](Cc1ccccc1)C(=O)NC(CCCN=C(N)N)C(=O)C[C@@H](CCCCN)C(=O)NC(CCC(=O)O)C(=O)C[C@@H](CCCN=C(N)N)C(=O)N[C@H](C(=O)CC(CCC(=O)O)C(=O)NCC(=O)CC)[C@@H](C)CC
InChIInChI=1S/C66H112N12O13/c1-5-8-9-10-11-12-13-14-15-16-17-18-22-32-57(83)75-53(40-46-27-20-19-21-28-46)64(91)77-51(31-26-39-73-66(70)71)54(80)41-47(29-23-24-37-67)62(89)76-52(34-36-59(86)87)55(81)42-48(30-25-38-72-65(68)69)63(90)78-60(45(4)6-2)56(82)43-49(33-35-58(84)85)61(88)74-44-50(79)7-3/h19-21,27-28,45,47-49,51-53,60H,5-18,22-26,29-44,67H2,1-4H3,(H,74,88)(H,75,83)(H,76,89)(H,77,91)(H,78,90)(H,84,85)(H,86,87)(H4,68,69,72)(H4,70,71,73)/t45-,47+,48+,49?,51?,52?,53-,60-/m0/s1
InChIKeyZKWVPCICGPQDLU-ALOWCDERSA-N
MW1281.69 g/mol
LogP5.48
Rot. Bonds56

About (4R,7S,8S)-7-[[(2R)-5-[[(2R)-2-(4-aminobutyl)-8-(diaminomethylideneamino)-5-[[(2S)-2-(hexadecanoylamino)-3-phenylpropanoyl]amino]-4-oxooctanoyl]amino]-7-carboxy-2-[3-(diaminomethylideneamino)propyl]-4-oxoheptanoyl]amino]-8-methyl-6-oxo-4-(2-oxobutylcarbamoyl)decanoic acid

(4R,7S,8S)-7-[[(2R)-5-[[(2R)-2-(4-aminobutyl)-8-(diaminomethylideneamino)-5-[[(2S)-2-(hexadecanoylamino)-3-phenylpropanoyl]amino]-4-oxooctanoyl]amino]-7-carboxy-2-[3-(diaminomethylideneamino)propyl]-4-oxoheptanoyl]amino]-8-methyl-6-oxo-4-(2-oxobutylcarbamoyl)decanoic acid (PubChem CID 58070948) has the molecular formula C66H112N12O13 and a molecular weight of 1281.69 g/mol. Its IUPAC name is (4R,7S,8S)-7-[[(2R)-5-[[(2R)-2-(4-aminobutyl)-8-(diaminomethylideneamino)-5-[[(2S)-2-(hexadecanoylamino)-3-phenylpropanoyl]amino]-4-oxooctanoyl]amino]-7-carboxy-2-[3-(diaminomethylideneamino)propyl]-4-oxoheptanoyl]amino]-8-methyl-6-oxo-4-(2-oxobutylcarbamoyl)decanoic acid.

Molecular Properties

Compound Name(4R,7S,8S)-7-[[(2R)-5-[[(2R)-2-(4-aminobutyl)-8-(diaminomethylideneamino)-5-[[(2S)-2-(hexadecanoylamino)-3-phenylpropanoyl]amino]-4-oxooctanoyl]amino]-7-carboxy-2-[3-(diaminomethylideneamino)propyl]-4-oxoheptanoyl]amino]-8-methyl-6-oxo-4-(2-oxobutylcarbamoyl)decanoic acid
PubChem CID58070948
Molecular FormulaC66H112N12O13
Molecular Weight1281.69 g/mol
Exact Mass1280.85
IUPAC Name(4R,7S,8S)-7-[[(2R)-5-[[(2R)-2-(4-aminobutyl)-8-(diaminomethylideneamino)-5-[[(2S)-2-(hexadecanoylamino)-3-phenylpropanoyl]amino]-4-oxooctanoyl]amino]-7-carboxy-2-[3-(diaminomethylideneamino)propyl]-4-oxoheptanoyl]amino]-8-methyl-6-oxo-4-(2-oxobutylcarbamoyl)decanoic acid
SMILESCCCCCCCCCCCCCCCC(=O)N[C@@H](Cc1ccccc1)C(=O)NC(CCCN=C(N)N)C(=O)C[C@@H](CCCCN)C(=O)NC(CCC(=O)O)C(=O)C[C@@H](CCCN=C(N)N)C(=O)N[C@H](C(=O)CC(CCC(=O)O)C(=O)NCC(=O)CC)[C@@H](C)CC
InChIInChI=1S/C66H112N12O13/c1-5-8-9-10-11-12-13-14-15-16-17-18-22-32-57(83)75-53(40-46-27-20-19-21-28-46)64(91)77-51(31-26-39-73-66(70)71)54(80)41-47(29-23-24-37-67)62(89)76-52(34-36-59(86)87)55(81)42-48(30-25-38-72-65(68)69)63(90)78-60(45(4)6-2)56(82)43-49(33-35-58(84)85)61(88)74-44-50(79)7-3/h19-21,27-28,45,47-49,51-53,60H,5-18,22-26,29-44,67H2,1-4H3,(H,74,88)(H,75,83)(H,76,89)(H,77,91)(H,78,90)(H,84,85)(H,86,87)(H4,68,69,72)(H4,70,71,73)/t45-,47+,48+,49?,51?,52?,53-,60-/m0/s1
InChIKeyZKWVPCICGPQDLU-ALOWCDERSA-N
XLogP5.48
TPSA443.20 Ų
H-Bond Donors12
H-Bond Acceptors14
Rotatable Bonds56
Heavy Atoms91
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001281.69
LogP ≤ 55.48
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1014

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 (4R,7S,8S)-7-[[(2R)-5-[[(2R)-2-(4-aminobutyl)-8-(diaminomethylideneamino)-5-[[(2S)-2-(hexadecanoylamino)-3-phenylpropanoyl]amino]-4-oxooctanoyl]amino]-7-carboxy-2-[3-(diaminomethylideneamino)propyl]-4-oxoheptanoyl]amino]-8-methyl-6-oxo-4-(2-oxobutylcarbamoyl)decanoic acid with MolForge

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Launch Full Analysis

Related Compounds

(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
(4S,7R)-11-amino-4-[[(2S,5S)-5-[[(2R,5S)-5-[[(2S,5S)-2-benzyl-5-(hexadecanoylamino)-6-methyl-4-oxoheptanoyl]amino]-8-(diaminomethylideneamino)-2-(hydroxymethyl)-4-oxooctanoyl]amino]-2-[3-(diaminomethylideneamino)propyl]-6-hydroxy-4-oxohexanoyl]amino]-7-methyl-5-oxoundecanoic acid
CID 58070978
5-[[(2S,3R)-1-[[(2S,3S)-1-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(3S)-7-amino-2-oxoheptan-3-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-(hexadecanoylamino)-5-oxopentanoic acid
CID 88573069
(4S)-5-[[(2S)-1-[[(2S,3S)-1-amino-3-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-oxo-4-(tetradecanoylamino)pentanoic acid
CID 10555812
(4S)-4-[[(2S)-6-amino-2-[[(2S)-5-(diaminomethylideneamino)-2-(hexadecanoylamino)pentanoyl]amino]hexanoyl]amino]-5-[[(2S)-5-(diaminomethylideneamino)-1-[[(2R,3S)-3-methylpentan-2-yl]amino]-1-oxopentan-2-yl]amino]-5-oxopentanoic acid
CID 88573095
(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S,3S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-methylpentanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
CID 134826931
3-[[2-[[2-[[2-[[2-[[2-[[2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-6-aminohexanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-4-[(2-amino-2-oxoethyl)amino]-4-oxobutanoic acid
CID 21147094
(4S,7R)-11-amino-7-[[(4S,7R)-7-[[(2S,5R)-6-[[(2S)-1-carboxy-3-oxopentan-2-yl]amino]-5-methyl-3,6-dioxohexan-2-yl]carbamoyl]-1,10-bis(diaminomethylideneamino)-5-oxodecan-4-yl]carbamoyl]-4-[[(2R,5S)-2-[3-(diaminomethylideneamino)propyl]-6-hydroxy-5-(methylamino)-4-oxohexanoyl]amino]-5-oxoundecanoic acid;N-[(3R)-1-[[(3S,6R)-6-benzyl-7-[[(4S,7S)-1-(diaminomethylideneamino)-7-(hydroxymethyl)-5,8-dioxononan-4-yl]amino]-2-methyl-4,7-dioxoheptan-3-yl]amino]-3-hydroxy-1-oxobutan-2-yl]hexadecanamide;(2S,5S)-2-[(2S)-butan-2-yl]-5-[[(2S,3S)-2,3-dimethylpentanoyl]amino]-4-oxo-6-phenylhexanamide
CID 161259610
N-[(2S)-1-[[2-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2R)-6-aminohexan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]hexadecanamide
CID 88573086
(4S)-4-[[(2S,3S)-2-acetamido-3-methylpentanoyl]amino]-5-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-3-(furan-2-yl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxohexan-2-yl]amino]-5-oxopentanoic acid
CID 177480092
2-[[2-[[6-amino-2-[[2-[[5-(diaminomethylideneamino)-2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-phenylpropanoyl]amino]pentanoyl]amino]-3-methylpentanoyl]amino]hexanoyl]amino]acetyl]amino]acetic acid
CID 22419399

Frequently Asked Questions

What is the IUPAC name of (4R,7S,8S)-7-[[(2R)-5-[[(2R)-2-(4-aminobutyl)-8-(diaminomethylideneamino)-5-[[(2S)-2-(hexadecanoylamino)-3-phenylpropanoyl]amino]-4-oxooctanoyl]amino]-7-carboxy-2-[3-(diaminomethylideneamino)propyl]-4-oxoheptanoyl]amino]-8-methyl-6-oxo-4-(2-oxobutylcarbamoyl)decanoic acid?
The IUPAC name of (4R,7S,8S)-7-[[(2R)-5-[[(2R)-2-(4-aminobutyl)-8-(diaminomethylideneamino)-5-[[(2S)-2-(hexadecanoylamino)-3-phenylpropanoyl]amino]-4-oxooctanoyl]amino]-7-carboxy-2-[3-(diaminomethylideneamino)propyl]-4-oxoheptanoyl]amino]-8-methyl-6-oxo-4-(2-oxobutylcarbamoyl)decanoic acid (CID 58070948) is (4R,7S,8S)-7-[[(2R)-5-[[(2R)-2-(4-aminobutyl)-8-(diaminomethylideneamino)-5-[[(2S)-2-(hexadecanoylamino)-3-phenylpropanoyl]amino]-4-oxooctanoyl]amino]-7-carboxy-2-[3-(diaminomethylideneamino)propyl]-4-oxoheptanoyl]amino]-8-methyl-6-oxo-4-(2-oxobutylcarbamoyl)decanoic acid.
What is the SMILES notation for (4R,7S,8S)-7-[[(2R)-5-[[(2R)-2-(4-aminobutyl)-8-(diaminomethylideneamino)-5-[[(2S)-2-(hexadecanoylamino)-3-phenylpropanoyl]amino]-4-oxooctanoyl]amino]-7-carboxy-2-[3-(diaminomethylideneamino)propyl]-4-oxoheptanoyl]amino]-8-methyl-6-oxo-4-(2-oxobutylcarbamoyl)decanoic acid?
The canonical SMILES for (4R,7S,8S)-7-[[(2R)-5-[[(2R)-2-(4-aminobutyl)-8-(diaminomethylideneamino)-5-[[(2S)-2-(hexadecanoylamino)-3-phenylpropanoyl]amino]-4-oxooctanoyl]amino]-7-carboxy-2-[3-(diaminomethylideneamino)propyl]-4-oxoheptanoyl]amino]-8-methyl-6-oxo-4-(2-oxobutylcarbamoyl)decanoic acid is CCCCCCCCCCCCCCCC(=O)N[C@@H](Cc1ccccc1)C(=O)NC(CCCN=C(N)N)C(=O)C[C@@H](CCCCN)C(=O)NC(CCC(=O)O)C(=O)C[C@@H](CCCN=C(N)N)C(=O)N[C@H](C(=O)CC(CCC(=O)O)C(=O)NCC(=O)CC)[C@@H](C)CC.
What is the InChIKey of (4R,7S,8S)-7-[[(2R)-5-[[(2R)-2-(4-aminobutyl)-8-(diaminomethylideneamino)-5-[[(2S)-2-(hexadecanoylamino)-3-phenylpropanoyl]amino]-4-oxooctanoyl]amino]-7-carboxy-2-[3-(diaminomethylideneamino)propyl]-4-oxoheptanoyl]amino]-8-methyl-6-oxo-4-(2-oxobutylcarbamoyl)decanoic acid?
The InChIKey is ZKWVPCICGPQDLU-ALOWCDERSA-N. The full InChI is InChI=1S/C66H112N12O13/c1-5-8-9-10-11-12-13-14-15-16-17-18-22-32-57(83)75-53(40-46-27-20-19-21-28-46)64(91)77-51(31-26-39-73-66(70)71)54(80)41-47(29-23-24-37-67)62(89)76-52(34-36-59(86)87)55(81)42-48(30-25-38-72-65(68)69)63(90)78-60(45(4)6-2)56(82)43-49(33-35-58(84)85)61(88)74-44-50(79)7-3/h19-21,27-28,45,47-49,51-53,60H,5-18,22-26,29-44,67H2,1-4H3,(H,74,88)(H,75,83)(H,76,89)(H,77,91)(H,78,90)(H,84,85)(H,86,87)(H4,68,69,72)(H4,70,71,73)/t45-,47+,48+,49?,51?,52?,53-,60-/m0/s1.
What are the key properties of (4R,7S,8S)-7-[[(2R)-5-[[(2R)-2-(4-aminobutyl)-8-(diaminomethylideneamino)-5-[[(2S)-2-(hexadecanoylamino)-3-phenylpropanoyl]amino]-4-oxooctanoyl]amino]-7-carboxy-2-[3-(diaminomethylideneamino)propyl]-4-oxoheptanoyl]amino]-8-methyl-6-oxo-4-(2-oxobutylcarbamoyl)decanoic acid?
(4R,7S,8S)-7-[[(2R)-5-[[(2R)-2-(4-aminobutyl)-8-(diaminomethylideneamino)-5-[[(2S)-2-(hexadecanoylamino)-3-phenylpropanoyl]amino]-4-oxooctanoyl]amino]-7-carboxy-2-[3-(diaminomethylideneamino)propyl]-4-oxoheptanoyl]amino]-8-methyl-6-oxo-4-(2-oxobutylcarbamoyl)decanoic acid has a molecular weight of 1281.69 g/mol, XLogP of 5.48, 56 rotatable bonds, 12 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,7S,8S)-7-[[(2R)-5-[[(2R)-2-(4-aminobutyl)-8-(diaminomethylideneamino)-5-[[(2S)-2-(hexadecanoylamino)-3-phenylpropanoyl]amino]-4-oxooctanoyl]amino]-7-carboxy-2-[3-(diaminomethylideneamino)propyl]-4-oxoheptanoyl]amino]-8-methyl-6-oxo-4-(2-oxobutylcarbamoyl)decanoic acid is sourced from PubChem (CID 58070948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).