9-acetamido-10-[[1-[[1-[[5-amino-1-[[7-amino-1-[[1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-7-imino-1-oxoheptan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-5-(3-carboxypropylamino)-1,5-dioxopentan-2-yl]amino]-6,10-dioxodecanoic acid

C44H76N14O14 — CID 160600195

IUPAC9-acetamido-10-[[1-[[1-[[5-amino-1-[[7-amino-1-[[1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-7-imino-1-oxoheptan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-5-(3-carboxypropylamino)-1,5-dioxopentan-2-yl]amino]-6,10-dioxodecanoic acid
SMILES[H]/N=C(\N)CCCCC(NC(=O)C(CCC(N)=O)NC(=O)C(CCC)NC(=O)C(CCC(=O)NCCCC(=O)O)NC(=O)C(CCC(=O)CCCCC(=O)O)NC(C)=O)C(=O)NC(CCCN=C(N)N)C(N)=O
InChIInChI=1S/C44H76N14O14/c1-3-10-28(39(68)57-31(19-21-34(47)61)42(71)56-29(12-5-6-14-33(45)46)40(69)54-27(38(48)67)13-8-24-52-44(49)50)55-43(72)32(20-22-35(62)51-23-9-16-37(65)66)58-41(70)30(53-25(2)59)18-17-26(60)11-4-7-15-36(63)64/h27-32H,3-24H2,1-2H3,(H3,45,46)(H2,47,61)(H2,48,67)(H,51,62)(H,53,59)(H,54,69)(H,55,72)(H,56,71)(H,57,68)(H,58,70)(H,63,64)(H,65,66)(H4,49,50,52)
InChIKeyWYBSNKRLOQVSLD-UHFFFAOYSA-N
MW1025.18 g/mol
LogP-3.23
Rot. Bonds41

About 9-acetamido-10-[[1-[[1-[[5-amino-1-[[7-amino-1-[[1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-7-imino-1-oxoheptan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-5-(3-carboxypropylamino)-1,5-dioxopentan-2-yl]amino]-6,10-dioxodecanoic acid

9-acetamido-10-[[1-[[1-[[5-amino-1-[[7-amino-1-[[1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-7-imino-1-oxoheptan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-5-(3-carboxypropylamino)-1,5-dioxopentan-2-yl]amino]-6,10-dioxodecanoic acid (PubChem CID 160600195) has the molecular formula C44H76N14O14 and a molecular weight of 1025.18 g/mol. Its IUPAC name is 9-acetamido-10-[[1-[[1-[[5-amino-1-[[7-amino-1-[[1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-7-imino-1-oxoheptan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-5-(3-carboxypropylamino)-1,5-dioxopentan-2-yl]amino]-6,10-dioxodecanoic acid.

Molecular Properties

Compound Name9-acetamido-10-[[1-[[1-[[5-amino-1-[[7-amino-1-[[1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-7-imino-1-oxoheptan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-5-(3-carboxypropylamino)-1,5-dioxopentan-2-yl]amino]-6,10-dioxodecanoic acid
PubChem CID160600195
Molecular FormulaC44H76N14O14
Molecular Weight1025.18 g/mol
Exact Mass1024.57
IUPAC Name9-acetamido-10-[[1-[[1-[[5-amino-1-[[7-amino-1-[[1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-7-imino-1-oxoheptan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-5-(3-carboxypropylamino)-1,5-dioxopentan-2-yl]amino]-6,10-dioxodecanoic acid
SMILES[H]/N=C(\N)CCCCC(NC(=O)C(CCC(N)=O)NC(=O)C(CCC)NC(=O)C(CCC(=O)NCCCC(=O)O)NC(=O)C(CCC(=O)CCCCC(=O)O)NC(C)=O)C(=O)NC(CCCN=C(N)N)C(N)=O
InChIInChI=1S/C44H76N14O14/c1-3-10-28(39(68)57-31(19-21-34(47)61)42(71)56-29(12-5-6-14-33(45)46)40(69)54-27(38(48)67)13-8-24-52-44(49)50)55-43(72)32(20-22-35(62)51-23-9-16-37(65)66)58-41(70)30(53-25(2)59)18-17-26(60)11-4-7-15-36(63)64/h27-32H,3-24H2,1-2H3,(H3,45,46)(H2,47,61)(H2,48,67)(H,51,62)(H,53,59)(H,54,69)(H,55,72)(H,56,71)(H,57,68)(H,58,70)(H,63,64)(H,65,66)(H4,49,50,52)
InChIKeyWYBSNKRLOQVSLD-UHFFFAOYSA-N
XLogP-3.23
TPSA495.82 Ų
H-Bond Donors15
H-Bond Acceptors14
Rotatable Bonds41
Heavy Atoms72
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001025.18
LogP ≤ 5-3.23
H-Bond Donors ≤ 515
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 9-acetamido-10-[[1-[[1-[[5-amino-1-[[7-amino-1-[[1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-7-imino-1-oxoheptan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-5-(3-carboxypropylamino)-1,5-dioxopentan-2-yl]amino]-6,10-dioxodecanoic acid with MolForge

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Launch Full Analysis

Related Compounds

7-acetamido-8-[[1-[[1-[[5-amino-1-[[7-amino-1-[[1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-7-imino-1-oxoheptan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-4,8-dioxooctanoic acid
CID 158469913
(4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-5-amino-5-oxopentanoyl]amino]-5-amino-5-oxopentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-amino-5-oxopentanoyl]amino]-5-aminopentanoyl]amino]-5-amino-5-oxopentanoyl]amino]-5-aminopentanoyl]amino]-5-amino-5-oxopentanoyl]amino]-5-[[(2S)-5-amino-1-[[(2S)-1,5-diamino-1,5-dioxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-5-oxopentanoic acid
CID 59483336
N-[4-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-oxobutyl]hexadecanamide
CID 11239812
(4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-amino-5-oxopentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-amino-5-oxopentanoic acid
CID 175816660
(4S)-4-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-amino-5-oxopentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-5-[[(2S)-1,5-diamino-1,5-dioxopentan-2-yl]amino]-5-oxopentanoic acid
CID 175907756
N-[6-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-6-oxohexyl]hexadecanamide
CID 11239873
N-[(2S)-1-[[(2S)-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]dodecanamide
CID 176526303
(4S)-4-acetamido-5-[[(2S)-1-[[(2S)-1-[[(5S)-5-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-6-[[(5S)-5-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-6-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]hexanoyl]amino]-6-amino-6-oxohexyl]amino]-6-oxohexyl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
CID 176645731
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-5-amino-5-oxopentanoyl]amino]-5-amino-5-oxopentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylsulfanylbutanoyl]amino]pentanediamide
CID 175840229
(2S)-6-acetamido-2-[[(2S)-2-acetamidopentanoyl]amino]-N-[(2S)-5-(diaminomethylideneamino)-1-(ethylamino)-1-oxopentan-2-yl]hexanamide
CID 10217937
N-[(5S)-6-[[(2S)-6-amino-1-[[(2S)-6-amino-1-[[6-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-6-oxohexyl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-5-(hexadecanoylamino)-6-oxohexyl]hexadecanamide
CID 59050906
4-acetamido-5-[[5-[(2-acetamido-4-carboxybutanoyl)amino]-6-[[6-[[1-[(1-amino-1-oxoheptan-2-yl)amino]-1-oxopropan-2-yl]amino]-5-[2,6-bis[(2-acetamido-4-carboxybutanoyl)amino]hexanoylamino]-6-oxohexyl]amino]-6-oxohexyl]amino]-5-oxopentanoic acid
CID 177097617

Frequently Asked Questions

What is the IUPAC name of 9-acetamido-10-[[1-[[1-[[5-amino-1-[[7-amino-1-[[1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-7-imino-1-oxoheptan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-5-(3-carboxypropylamino)-1,5-dioxopentan-2-yl]amino]-6,10-dioxodecanoic acid?
The IUPAC name of 9-acetamido-10-[[1-[[1-[[5-amino-1-[[7-amino-1-[[1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-7-imino-1-oxoheptan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-5-(3-carboxypropylamino)-1,5-dioxopentan-2-yl]amino]-6,10-dioxodecanoic acid (CID 160600195) is 9-acetamido-10-[[1-[[1-[[5-amino-1-[[7-amino-1-[[1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-7-imino-1-oxoheptan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-5-(3-carboxypropylamino)-1,5-dioxopentan-2-yl]amino]-6,10-dioxodecanoic acid.
What is the SMILES notation for 9-acetamido-10-[[1-[[1-[[5-amino-1-[[7-amino-1-[[1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-7-imino-1-oxoheptan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-5-(3-carboxypropylamino)-1,5-dioxopentan-2-yl]amino]-6,10-dioxodecanoic acid?
The canonical SMILES for 9-acetamido-10-[[1-[[1-[[5-amino-1-[[7-amino-1-[[1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-7-imino-1-oxoheptan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-5-(3-carboxypropylamino)-1,5-dioxopentan-2-yl]amino]-6,10-dioxodecanoic acid is [H]/N=C(\N)CCCCC(NC(=O)C(CCC(N)=O)NC(=O)C(CCC)NC(=O)C(CCC(=O)NCCCC(=O)O)NC(=O)C(CCC(=O)CCCCC(=O)O)NC(C)=O)C(=O)NC(CCCN=C(N)N)C(N)=O.
What is the InChIKey of 9-acetamido-10-[[1-[[1-[[5-amino-1-[[7-amino-1-[[1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-7-imino-1-oxoheptan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-5-(3-carboxypropylamino)-1,5-dioxopentan-2-yl]amino]-6,10-dioxodecanoic acid?
The InChIKey is WYBSNKRLOQVSLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H76N14O14/c1-3-10-28(39(68)57-31(19-21-34(47)61)42(71)56-29(12-5-6-14-33(45)46)40(69)54-27(38(48)67)13-8-24-52-44(49)50)55-43(72)32(20-22-35(62)51-23-9-16-37(65)66)58-41(70)30(53-25(2)59)18-17-26(60)11-4-7-15-36(63)64/h27-32H,3-24H2,1-2H3,(H3,45,46)(H2,47,61)(H2,48,67)(H,51,62)(H,53,59)(H,54,69)(H,55,72)(H,56,71)(H,57,68)(H,58,70)(H,63,64)(H,65,66)(H4,49,50,52).
What are the key properties of 9-acetamido-10-[[1-[[1-[[5-amino-1-[[7-amino-1-[[1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-7-imino-1-oxoheptan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-5-(3-carboxypropylamino)-1,5-dioxopentan-2-yl]amino]-6,10-dioxodecanoic acid?
9-acetamido-10-[[1-[[1-[[5-amino-1-[[7-amino-1-[[1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-7-imino-1-oxoheptan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-5-(3-carboxypropylamino)-1,5-dioxopentan-2-yl]amino]-6,10-dioxodecanoic acid has a molecular weight of 1025.18 g/mol, XLogP of -3.23, 41 rotatable bonds, 15 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 9-acetamido-10-[[1-[[1-[[5-amino-1-[[7-amino-1-[[1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-7-imino-1-oxoheptan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-5-(3-carboxypropylamino)-1,5-dioxopentan-2-yl]amino]-6,10-dioxodecanoic acid is sourced from PubChem (CID 160600195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).