N-[1-[[1-[[6-amino-1-[[1-chloro-6-(diaminomethylideneamino)-2-oxohexan-3-yl]amino]-1-oxohexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]decanamide

C34H66ClN11O5 — CID 74655429

IUPACN-[1-[[1-[[6-amino-1-[[1-chloro-6-(diaminomethylideneamino)-2-oxohexan-3-yl]amino]-1-oxohexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]decanamide
SMILESCCCCCCCCCC(=O)NC(CCCN=C(N)N)C(=O)NC(C(=O)NC(CCCCN)C(=O)NC(CCCN=C(N)N)C(=O)CCl)C(C)C
InChIInChI=1S/C34H66ClN11O5/c1-4-5-6-7-8-9-10-18-28(48)43-25(17-14-21-42-34(39)40)31(50)46-29(23(2)3)32(51)45-26(15-11-12-19-36)30(49)44-24(27(47)22-35)16-13-20-41-33(37)38/h23-26,29H,4-22,36H2,1-3H3,(H,43,48)(H,44,49)(H,45,51)(H,46,50)(H4,37,38,41)(H4,39,40,42)
InChIKeyNHBJTTGFHCHQHS-UHFFFAOYSA-N
MW744.43 g/mol
LogP0.77
Rot. Bonds30

About N-[1-[[1-[[6-amino-1-[[1-chloro-6-(diaminomethylideneamino)-2-oxohexan-3-yl]amino]-1-oxohexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]decanamide

N-[1-[[1-[[6-amino-1-[[1-chloro-6-(diaminomethylideneamino)-2-oxohexan-3-yl]amino]-1-oxohexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]decanamide (PubChem CID 74655429) has the molecular formula C34H66ClN11O5 and a molecular weight of 744.43 g/mol. Its IUPAC name is N-[1-[[1-[[6-amino-1-[[1-chloro-6-(diaminomethylideneamino)-2-oxohexan-3-yl]amino]-1-oxohexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]decanamide.

Molecular Properties

Compound NameN-[1-[[1-[[6-amino-1-[[1-chloro-6-(diaminomethylideneamino)-2-oxohexan-3-yl]amino]-1-oxohexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]decanamide
PubChem CID74655429
Molecular FormulaC34H66ClN11O5
Molecular Weight744.43 g/mol
Exact Mass743.49
IUPAC NameN-[1-[[1-[[6-amino-1-[[1-chloro-6-(diaminomethylideneamino)-2-oxohexan-3-yl]amino]-1-oxohexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]decanamide
SMILESCCCCCCCCCC(=O)NC(CCCN=C(N)N)C(=O)NC(C(=O)NC(CCCCN)C(=O)NC(CCCN=C(N)N)C(=O)CCl)C(C)C
InChIInChI=1S/C34H66ClN11O5/c1-4-5-6-7-8-9-10-18-28(48)43-25(17-14-21-42-34(39)40)31(50)46-29(23(2)3)32(51)45-26(15-11-12-19-36)30(49)44-24(27(47)22-35)16-13-20-41-33(37)38/h23-26,29H,4-22,36H2,1-3H3,(H,43,48)(H,44,49)(H,45,51)(H,46,50)(H4,37,38,41)(H4,39,40,42)
InChIKeyNHBJTTGFHCHQHS-UHFFFAOYSA-N
XLogP0.77
TPSA288.29 Ų
H-Bond Donors9
H-Bond Acceptors8
Rotatable Bonds30
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500744.43
LogP ≤ 50.77
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze N-[1-[[1-[[6-amino-1-[[1-chloro-6-(diaminomethylideneamino)-2-oxohexan-3-yl]amino]-1-oxohexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]decanamide with MolForge

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Related Compounds

N-[(2R)-1-[[(2R)-1-[[(2R)-6-amino-1-[[(3R)-1-chloro-6-(diaminomethylideneamino)-2-oxohexan-3-yl]amino]-1-oxohexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]decanamide
CID 130351961
(4S)-5-[[(2S)-6-amino-1-[[(4S)-1-chloro-7-(diaminomethylideneamino)-3-oxoheptan-4-yl]amino]-1-oxohexan-2-yl]amino]-4-[[(2S)-2-(decanoylamino)-5-(diaminomethylideneamino)pentanoyl]amino]-5-oxopentanoic acid
CID 11721925
N-[(2R)-6-amino-1-[[(5S,8R)-1-amino-8-[[(2R)-5-(diaminomethylideneamino)pentan-2-yl]carbamoyl]-10-methyl-6-oxoundecan-5-yl]amino]-1-oxohexan-2-yl]hexadecanamide
CID 159785736
N-[(2S)-6-amino-1-[[(5R,8R)-1-amino-8-[[(2R)-5-(diaminomethylideneamino)pentan-2-yl]carbamoyl]-10-methyl-6-oxoundecan-5-yl]amino]-1-oxohexan-2-yl]hexadecanamide
CID 159785726
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
(2S)-4-amino-2-[[(2S,3R)-2-[[(2S)-5-(diaminomethylideneamino)-2-(octanoylamino)pentanoyl]amino]-3-hydroxybutanoyl]amino]butanoic acid
CID 175901918
N-[(2S)-3-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-2-(hexadecanoylamino)-3-oxopropyl]hexadecanamide
CID 59050919
(4S)-5-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-(methylamino)-1-oxohexan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-(hexadecanoylamino)-5-oxopentanoic acid
CID 88573015
(2S)-2-[[(2S)-3-carboxy-2-[[2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-(hexadecanoylamino)-3-methylbutanoyl]amino]pentanoyl]amino]acetyl]amino]propanoyl]amino]-3-methylbutanoic acid
CID 102047088
2-[2-[[2-[[2-[2-[[2-[[5-amino-2-[[2-[[2-[[2-[2-[[6-amino-2-[[6-amino-2-(tetradecanoylamino)hexanoyl]amino]hexanoyl]amino]propanoylamino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-oxopentanoyl]amino]-4-carboxybutanoyl]amino]propanoylamino]-3-methylbutanoyl]amino]-3-carboxypropanoyl]amino]propanoylamino]-4-methylpentanoic acid;2,2,2-trifluoroacetic acid
CID 146157536
(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
N-(1-amino-5-oxoheptadecan-4-yl)octanamide;N-(1-amino-5-oxotetradecan-4-yl)octanamide;N-[1-(diaminomethylideneamino)-5-oxohexadecan-4-yl]dodecanamide;N-[1-(diaminomethylideneamino)-5-oxooctan-4-yl]decanamide;N-[1-(diaminomethylideneamino)-5-oxooctan-4-yl]tetradecanamide;N-[1-(diaminomethylideneamino)-5-oxotetradecan-4-yl]dodecanamide;N-[1-(diaminomethylideneamino)-5-oxotetradecan-4-yl]octanamide
CID 159464538

Frequently Asked Questions

What is the IUPAC name of N-[1-[[1-[[6-amino-1-[[1-chloro-6-(diaminomethylideneamino)-2-oxohexan-3-yl]amino]-1-oxohexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]decanamide?
The IUPAC name of N-[1-[[1-[[6-amino-1-[[1-chloro-6-(diaminomethylideneamino)-2-oxohexan-3-yl]amino]-1-oxohexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]decanamide (CID 74655429) is N-[1-[[1-[[6-amino-1-[[1-chloro-6-(diaminomethylideneamino)-2-oxohexan-3-yl]amino]-1-oxohexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]decanamide.
What is the SMILES notation for N-[1-[[1-[[6-amino-1-[[1-chloro-6-(diaminomethylideneamino)-2-oxohexan-3-yl]amino]-1-oxohexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]decanamide?
The canonical SMILES for N-[1-[[1-[[6-amino-1-[[1-chloro-6-(diaminomethylideneamino)-2-oxohexan-3-yl]amino]-1-oxohexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]decanamide is CCCCCCCCCC(=O)NC(CCCN=C(N)N)C(=O)NC(C(=O)NC(CCCCN)C(=O)NC(CCCN=C(N)N)C(=O)CCl)C(C)C.
What is the InChIKey of N-[1-[[1-[[6-amino-1-[[1-chloro-6-(diaminomethylideneamino)-2-oxohexan-3-yl]amino]-1-oxohexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]decanamide?
The InChIKey is NHBJTTGFHCHQHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H66ClN11O5/c1-4-5-6-7-8-9-10-18-28(48)43-25(17-14-21-42-34(39)40)31(50)46-29(23(2)3)32(51)45-26(15-11-12-19-36)30(49)44-24(27(47)22-35)16-13-20-41-33(37)38/h23-26,29H,4-22,36H2,1-3H3,(H,43,48)(H,44,49)(H,45,51)(H,46,50)(H4,37,38,41)(H4,39,40,42).
What are the key properties of N-[1-[[1-[[6-amino-1-[[1-chloro-6-(diaminomethylideneamino)-2-oxohexan-3-yl]amino]-1-oxohexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]decanamide?
N-[1-[[1-[[6-amino-1-[[1-chloro-6-(diaminomethylideneamino)-2-oxohexan-3-yl]amino]-1-oxohexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]decanamide has a molecular weight of 744.43 g/mol, XLogP of 0.77, 30 rotatable bonds, 9 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[[1-[[6-amino-1-[[1-chloro-6-(diaminomethylideneamino)-2-oxohexan-3-yl]amino]-1-oxohexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]decanamide is sourced from PubChem (CID 74655429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).