N-[(2S)-1-[[(4S,7R)-7-acetyl-10-amino-1-(diaminomethylideneamino)-5,10-dioxodecan-4-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]hexadecanamide

C35H62N8O5 — CID 58537254

IUPACN-[(2S)-1-[[(4S,7R)-7-acetyl-10-amino-1-(diaminomethylideneamino)-5,10-dioxodecan-4-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]hexadecanamide
SMILESCCCCCCCCCCCCCCCC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)C[C@@H](CCC(N)=O)C(C)=O
InChIInChI=1S/C35H62N8O5/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-18-33(47)42-30(23-28-24-39-25-41-28)34(48)43-29(17-16-21-40-35(37)38)31(45)22-27(26(2)44)19-20-32(36)46/h24-25,27,29-30H,3-23H2,1-2H3,(H2,36,46)(H,39,41)(H,42,47)(H,43,48)(H4,37,38,40)/t27-,29+,30+/m1/s1
InChIKeyCKYAGSKHWBBRPW-GGCFSWKVSA-N
MW674.93 g/mol
LogP3.89
Rot. Bonds30

About N-[(2S)-1-[[(4S,7R)-7-acetyl-10-amino-1-(diaminomethylideneamino)-5,10-dioxodecan-4-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]hexadecanamide

N-[(2S)-1-[[(4S,7R)-7-acetyl-10-amino-1-(diaminomethylideneamino)-5,10-dioxodecan-4-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]hexadecanamide (PubChem CID 58537254) has the molecular formula C35H62N8O5 and a molecular weight of 674.93 g/mol. Its IUPAC name is N-[(2S)-1-[[(4S,7R)-7-acetyl-10-amino-1-(diaminomethylideneamino)-5,10-dioxodecan-4-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]hexadecanamide.

Molecular Properties

Compound NameN-[(2S)-1-[[(4S,7R)-7-acetyl-10-amino-1-(diaminomethylideneamino)-5,10-dioxodecan-4-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]hexadecanamide
PubChem CID58537254
Molecular FormulaC35H62N8O5
Molecular Weight674.93 g/mol
Exact Mass674.48
IUPAC NameN-[(2S)-1-[[(4S,7R)-7-acetyl-10-amino-1-(diaminomethylideneamino)-5,10-dioxodecan-4-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]hexadecanamide
SMILESCCCCCCCCCCCCCCCC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)C[C@@H](CCC(N)=O)C(C)=O
InChIInChI=1S/C35H62N8O5/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-18-33(47)42-30(23-28-24-39-25-41-28)34(48)43-29(17-16-21-40-35(37)38)31(45)22-27(26(2)44)19-20-32(36)46/h24-25,27,29-30H,3-23H2,1-2H3,(H2,36,46)(H,39,41)(H,42,47)(H,43,48)(H4,37,38,40)/t27-,29+,30+/m1/s1
InChIKeyCKYAGSKHWBBRPW-GGCFSWKVSA-N
XLogP3.89
TPSA228.51 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds30
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500674.93
LogP ≤ 53.89
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

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 N-[(2S)-1-[[(4S,7R)-7-acetyl-10-amino-1-(diaminomethylideneamino)-5,10-dioxodecan-4-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]hexadecanamide with MolForge

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Related Compounds

(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[2-(hexadecanoylamino)acetyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]pentanoic acid
CID 172866680
(2S)-6-amino-2-[[(2S)-2-[[2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-(tetradecanoylamino)pentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]hexanoyl]amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]hexanoic acid
CID 175986335
(2R)-2-[(3S)-6-(diaminomethylideneamino)-3-(hexadecanoylamino)-2-oxohexyl]-N-methylpentanediamide
CID 58537295
(2S)-N-[(2S,3R)-1-[[(2S,3S)-1-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-[[(3S)-6-(diaminomethylideneamino)-2-oxohexan-3-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]-2-(hexadecanoylamino)pentanediamide
CID 88573190
N-[(2S)-1-[[(2R)-1-[[(2S)-1-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-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]undecanamide
CID 11787684
(2R)-N-[(5S,8R)-1-amino-8-[[(2R,5S)-9-amino-1-[[(4S,7R)-11-amino-7-[[(2R,3S,6S,7R)-6-carbamoyl-2,7-dihydroxy-4-oxooctan-3-yl]carbamoyl]-2-methyl-5-oxoundecan-4-yl]amino]-2-methyl-1,4-dioxononan-5-yl]carbamoyl]-11-(diaminomethylideneamino)-6-oxoundecan-5-yl]-2-[(3S)-3-[[(5S)-9-amino-5-[[(2S,5S)-5-(hexadecanoylamino)-2-(hydroxymethyl)-6-(1H-imidazol-5-yl)-4-oxohexanoyl]amino]-4-oxononanoyl]amino]-4-(1H-imidazol-5-yl)-2-oxobutyl]pentanediamide
CID 158301909
N-[(2S)-1-[[(2S)-1-[[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]undecanamide
CID 46879316
5-amino-2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-oxopentanoic acid
CID 18493195
2-[[5-(diaminomethylideneamino)-2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]pentanoyl]amino]propanoic acid
CID 18479978
(2S)-2-[[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 71369048
(4S)-4-amino-5-[[(2S)-1-[[(2S)-5-amino-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 70685745
2-[[2-[[5-amino-2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-oxopentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]butanedioic acid
CID 18243068

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[[(4S,7R)-7-acetyl-10-amino-1-(diaminomethylideneamino)-5,10-dioxodecan-4-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]hexadecanamide?
The IUPAC name of N-[(2S)-1-[[(4S,7R)-7-acetyl-10-amino-1-(diaminomethylideneamino)-5,10-dioxodecan-4-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]hexadecanamide (CID 58537254) is N-[(2S)-1-[[(4S,7R)-7-acetyl-10-amino-1-(diaminomethylideneamino)-5,10-dioxodecan-4-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]hexadecanamide.
What is the SMILES notation for N-[(2S)-1-[[(4S,7R)-7-acetyl-10-amino-1-(diaminomethylideneamino)-5,10-dioxodecan-4-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]hexadecanamide?
The canonical SMILES for N-[(2S)-1-[[(4S,7R)-7-acetyl-10-amino-1-(diaminomethylideneamino)-5,10-dioxodecan-4-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]hexadecanamide is CCCCCCCCCCCCCCCC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)C[C@@H](CCC(N)=O)C(C)=O.
What is the InChIKey of N-[(2S)-1-[[(4S,7R)-7-acetyl-10-amino-1-(diaminomethylideneamino)-5,10-dioxodecan-4-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]hexadecanamide?
The InChIKey is CKYAGSKHWBBRPW-GGCFSWKVSA-N. The full InChI is InChI=1S/C35H62N8O5/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-18-33(47)42-30(23-28-24-39-25-41-28)34(48)43-29(17-16-21-40-35(37)38)31(45)22-27(26(2)44)19-20-32(36)46/h24-25,27,29-30H,3-23H2,1-2H3,(H2,36,46)(H,39,41)(H,42,47)(H,43,48)(H4,37,38,40)/t27-,29+,30+/m1/s1.
What are the key properties of N-[(2S)-1-[[(4S,7R)-7-acetyl-10-amino-1-(diaminomethylideneamino)-5,10-dioxodecan-4-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]hexadecanamide?
N-[(2S)-1-[[(4S,7R)-7-acetyl-10-amino-1-(diaminomethylideneamino)-5,10-dioxodecan-4-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]hexadecanamide has a molecular weight of 674.93 g/mol, XLogP of 3.89, 30 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[[(4S,7R)-7-acetyl-10-amino-1-(diaminomethylideneamino)-5,10-dioxodecan-4-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]hexadecanamide is sourced from PubChem (CID 58537254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).