N-[[4-[[2-formamido-5-(methylamino)pentanoyl]amino]phenyl]methoxy]-6-(propanoylamino)hexanamide

C23H37N5O5 — CID 166895416

IUPACN-[[4-[[2-formamido-5-(methylamino)pentanoyl]amino]phenyl]methoxy]-6-(propanoylamino)hexanamide
SMILESCCC(=O)NCCCCCC(=O)NOCc1ccc(NC(=O)C(CCCNC)NC=O)cc1
InChIInChI=1S/C23H37N5O5/c1-3-21(30)25-15-6-4-5-9-22(31)28-33-16-18-10-12-19(13-11-18)27-23(32)20(26-17-29)8-7-14-24-2/h10-13,17,20,24H,3-9,14-16H2,1-2H3,(H,25,30)(H,26,29)(H,27,32)(H,28,31)
InChIKeyPSNJNIHDSHGBHF-UHFFFAOYSA-N
MW463.58 g/mol
LogP1.37
Rot. Bonds18

About N-[[4-[[2-formamido-5-(methylamino)pentanoyl]amino]phenyl]methoxy]-6-(propanoylamino)hexanamide

N-[[4-[[2-formamido-5-(methylamino)pentanoyl]amino]phenyl]methoxy]-6-(propanoylamino)hexanamide (PubChem CID 166895416) has the molecular formula C23H37N5O5 and a molecular weight of 463.58 g/mol. Its IUPAC name is N-[[4-[[2-formamido-5-(methylamino)pentanoyl]amino]phenyl]methoxy]-6-(propanoylamino)hexanamide.

Molecular Properties

Compound NameN-[[4-[[2-formamido-5-(methylamino)pentanoyl]amino]phenyl]methoxy]-6-(propanoylamino)hexanamide
PubChem CID166895416
Molecular FormulaC23H37N5O5
Molecular Weight463.58 g/mol
Exact Mass463.28
IUPAC NameN-[[4-[[2-formamido-5-(methylamino)pentanoyl]amino]phenyl]methoxy]-6-(propanoylamino)hexanamide
SMILESCCC(=O)NCCCCCC(=O)NOCc1ccc(NC(=O)C(CCCNC)NC=O)cc1
InChIInChI=1S/C23H37N5O5/c1-3-21(30)25-15-6-4-5-9-22(31)28-33-16-18-10-12-19(13-11-18)27-23(32)20(26-17-29)8-7-14-24-2/h10-13,17,20,24H,3-9,14-16H2,1-2H3,(H,25,30)(H,26,29)(H,27,32)(H,28,31)
InChIKeyPSNJNIHDSHGBHF-UHFFFAOYSA-N
XLogP1.37
TPSA137.66 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.58
LogP ≤ 51.37
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[2-[[(2S)-1-[4-[(6-acetamidohexanoylamino)oxymethyl]anilino]-5-(carbamoylamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]-5-oxohexanamide
CID 138527336
N-[(2S)-1-anilino-1-oxo-3-phenylpropan-2-yl]-N'-phenylmethoxyoctanediamide
CID 10951210
(2S)-2-amino-N-phenyl-N'-phenylmethoxyoctanediamide
CID 72946637
[4-[[(2S)-5-(carbamoylamino)-2-[[(2R)-2-(heptanoylamino)-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-pentylcarbamate
CID 163774821
ethane;formamide;[4-[[5-(methylamino)-2-[[3-methyl-2-(methylcarbamoylamino)butanoyl]amino]pentanoyl]amino]phenyl]methyl N-ethylcarbamate
CID 144842630
[4-[[(2S)-5-(carbamoylamino)-2-[[2-[5-[(2-iodoacetyl)amino]pentanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl 2,3-dimethylbutanoate
CID 139538229
[4-[[2-[[2-(6-aminohexanoylamino)-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl N-methyl-N-[2-(methylamino)ethyl]carbamate
CID 123403414
(2S)-N-[4-(aminomethyl)phenyl]-5-formamido-2-(methylamino)pentanamide
CID 154680256
5-[[4-[[(2S)-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methoxycarbonylamino]pentanoic acid;propane
CID 154680310
5-(carbamoylamino)-N-[4-(hydroxymethyl)phenyl]-2-[[2-(methylamino)acetyl]amino]pentanamide
CID 167224116
[4-[[(2R)-5-(carbamoylamino)-2-[[(2R)-2-[5-[(2-iodoacetyl)amino]pentanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate
CID 129177817
N-(4-formylphenyl)-N'-phenylmethoxyoctanediamide
CID 23900156

Frequently Asked Questions

What is the IUPAC name of N-[[4-[[2-formamido-5-(methylamino)pentanoyl]amino]phenyl]methoxy]-6-(propanoylamino)hexanamide?
The IUPAC name of N-[[4-[[2-formamido-5-(methylamino)pentanoyl]amino]phenyl]methoxy]-6-(propanoylamino)hexanamide (CID 166895416) is N-[[4-[[2-formamido-5-(methylamino)pentanoyl]amino]phenyl]methoxy]-6-(propanoylamino)hexanamide.
What is the SMILES notation for N-[[4-[[2-formamido-5-(methylamino)pentanoyl]amino]phenyl]methoxy]-6-(propanoylamino)hexanamide?
The canonical SMILES for N-[[4-[[2-formamido-5-(methylamino)pentanoyl]amino]phenyl]methoxy]-6-(propanoylamino)hexanamide is CCC(=O)NCCCCCC(=O)NOCc1ccc(NC(=O)C(CCCNC)NC=O)cc1.
What is the InChIKey of N-[[4-[[2-formamido-5-(methylamino)pentanoyl]amino]phenyl]methoxy]-6-(propanoylamino)hexanamide?
The InChIKey is PSNJNIHDSHGBHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H37N5O5/c1-3-21(30)25-15-6-4-5-9-22(31)28-33-16-18-10-12-19(13-11-18)27-23(32)20(26-17-29)8-7-14-24-2/h10-13,17,20,24H,3-9,14-16H2,1-2H3,(H,25,30)(H,26,29)(H,27,32)(H,28,31).
What are the key properties of N-[[4-[[2-formamido-5-(methylamino)pentanoyl]amino]phenyl]methoxy]-6-(propanoylamino)hexanamide?
N-[[4-[[2-formamido-5-(methylamino)pentanoyl]amino]phenyl]methoxy]-6-(propanoylamino)hexanamide has a molecular weight of 463.58 g/mol, XLogP of 1.37, 18 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[[2-formamido-5-(methylamino)pentanoyl]amino]phenyl]methoxy]-6-(propanoylamino)hexanamide is sourced from PubChem (CID 166895416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).