tert-butyl N-[3-[[(2-acetamidobenzoyl)amino]methyl]-8-(butylcarbamoyl)-6-hydroxy-2,9-dimethyldecan-5-yl]carbamate

C32H54N4O6 — CID 19039476

IUPACtert-butyl N-[3-[[(2-acetamidobenzoyl)amino]methyl]-8-(butylcarbamoyl)-6-hydroxy-2,9-dimethyldecan-5-yl]carbamate
SMILESCCCCNC(=O)C(CC(O)C(CC(CNC(=O)c1ccccc1NC(C)=O)C(C)C)NC(=O)OC(C)(C)C)C(C)C
InChIInChI=1S/C32H54N4O6/c1-10-11-16-33-30(40)25(21(4)5)18-28(38)27(36-31(41)42-32(7,8)9)17-23(20(2)3)19-34-29(39)24-14-12-13-15-26(24)35-22(6)37/h12-15,20-21,23,25,27-28,38H,10-11,16-19H2,1-9H3,(H,33,40)(H,34,39)(H,35,37)(H,36,41)
InChIKeyZNYAVRHJMSNUMA-UHFFFAOYSA-N
MW590.81 g/mol
LogP4.87
Rot. Bonds16

About tert-butyl N-[3-[[(2-acetamidobenzoyl)amino]methyl]-8-(butylcarbamoyl)-6-hydroxy-2,9-dimethyldecan-5-yl]carbamate

tert-butyl N-[3-[[(2-acetamidobenzoyl)amino]methyl]-8-(butylcarbamoyl)-6-hydroxy-2,9-dimethyldecan-5-yl]carbamate (PubChem CID 19039476) has the molecular formula C32H54N4O6 and a molecular weight of 590.81 g/mol. Its IUPAC name is tert-butyl N-[3-[[(2-acetamidobenzoyl)amino]methyl]-8-(butylcarbamoyl)-6-hydroxy-2,9-dimethyldecan-5-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[[(2-acetamidobenzoyl)amino]methyl]-8-(butylcarbamoyl)-6-hydroxy-2,9-dimethyldecan-5-yl]carbamate
PubChem CID19039476
Molecular FormulaC32H54N4O6
Molecular Weight590.81 g/mol
Exact Mass590.40
IUPAC Nametert-butyl N-[3-[[(2-acetamidobenzoyl)amino]methyl]-8-(butylcarbamoyl)-6-hydroxy-2,9-dimethyldecan-5-yl]carbamate
SMILESCCCCNC(=O)C(CC(O)C(CC(CNC(=O)c1ccccc1NC(C)=O)C(C)C)NC(=O)OC(C)(C)C)C(C)C
InChIInChI=1S/C32H54N4O6/c1-10-11-16-33-30(40)25(21(4)5)18-28(38)27(36-31(41)42-32(7,8)9)17-23(20(2)3)19-34-29(39)24-14-12-13-15-26(24)35-22(6)37/h12-15,20-21,23,25,27-28,38H,10-11,16-19H2,1-9H3,(H,33,40)(H,34,39)(H,35,37)(H,36,41)
InChIKeyZNYAVRHJMSNUMA-UHFFFAOYSA-N
XLogP4.87
TPSA145.86 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500590.81
LogP ≤ 54.87
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze tert-butyl N-[3-[[(2-acetamidobenzoyl)amino]methyl]-8-(butylcarbamoyl)-6-hydroxy-2,9-dimethyldecan-5-yl]carbamate with MolForge

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Related Compounds

tert-butyl N-[(3S,5S,6S,8S)-3-[[(2-acetamidobenzoyl)amino]methyl]-8-(butylcarbamoyl)-6-hydroxy-2,9-dimethyldecan-5-yl]carbamate
CID 57320734
tert-butyl N-[(3S,5S,6S,8S)-8-(butylcarbamoyl)-3-[[(2-formylbenzoyl)amino]methyl]-6-hydroxy-2,9-dimethyldecan-5-yl]carbamate
CID 87931390
tert-butyl N-[8-(butylcarbamoyl)-3-[[[2-[3-(dimethylamino)propoxy]benzoyl]amino]methyl]-6-hydroxy-2,9-dimethyldecan-5-yl]carbamate
CID 19039718
tert-butyl N-[(3S,5S,6S,8S)-3-[[[2-[2-(4-acetylpiperazin-1-yl)ethoxy]benzoyl]amino]methyl]-8-(butylcarbamoyl)-6-hydroxy-2,9-dimethyldecan-5-yl]carbamate
CID 57255356
tert-butyl N-[(3S,5S,6S,8S)-8-(butylcarbamoyl)-6-hydroxy-3-[[[2-[2-(4-methoxypiperidin-1-yl)ethyl]benzoyl]amino]methyl]-2,9-dimethyldecan-5-yl]carbamate
CID 56982946
tert-butyl N-[(6R)-6-hydroxy-3-[[[2-(4-methoxybutoxy)benzoyl]amino]methyl]-2,9-dimethyl-8-[[2-methyl-3-(methylamino)-3-oxopropyl]carbamoyl]decan-5-yl]carbamate
CID 70001740
tert-butyl N-[(4S,5S,7S)-7-[[(2S)-1-(benzylamino)-1-oxopropan-2-yl]carbamoyl]-5-hydroxy-2,8-dimethylnonan-4-yl]carbamate
CID 142672217
tert-butyl N-[(2R,4S,5S,7S)-1-(butylamino)-7-[(4-tert-butyl-2-hydroxyphenyl)methyl]-4-hydroxy-2,8-dimethyl-1-oxononan-5-yl]carbamate
CID 142658400
N-butyl-2-(propan-2-ylcarbamoylamino)benzamide
CID 46585555
tert-butyl N-[(3R,5S,6R,8S)-8-(benzylcarbamoyl)-6-hydroxy-3-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-2,9-dimethyldecan-5-yl]carbamate
CID 67089692
tert-butyl N-[(2S,3S,5S)-5-[[(2S)-1-(benzylamino)-3-methyl-1-oxobutan-2-yl]carbamoyl]-1-butoxy-3-hydroxy-6-methylheptan-2-yl]carbamate
CID 70293537
tert-butyl N-[(2R,4S,5S,7R)-1-(butylamino)-4-hydroxy-2,8-dimethyl-1-oxo-7-[[(1-pyridin-2-ylindol-3-yl)oxycarbonylamino]methyl]nonan-5-yl]carbamate
CID 67752402

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[[(2-acetamidobenzoyl)amino]methyl]-8-(butylcarbamoyl)-6-hydroxy-2,9-dimethyldecan-5-yl]carbamate?
The IUPAC name of tert-butyl N-[3-[[(2-acetamidobenzoyl)amino]methyl]-8-(butylcarbamoyl)-6-hydroxy-2,9-dimethyldecan-5-yl]carbamate (CID 19039476) is tert-butyl N-[3-[[(2-acetamidobenzoyl)amino]methyl]-8-(butylcarbamoyl)-6-hydroxy-2,9-dimethyldecan-5-yl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[[(2-acetamidobenzoyl)amino]methyl]-8-(butylcarbamoyl)-6-hydroxy-2,9-dimethyldecan-5-yl]carbamate?
The canonical SMILES for tert-butyl N-[3-[[(2-acetamidobenzoyl)amino]methyl]-8-(butylcarbamoyl)-6-hydroxy-2,9-dimethyldecan-5-yl]carbamate is CCCCNC(=O)C(CC(O)C(CC(CNC(=O)c1ccccc1NC(C)=O)C(C)C)NC(=O)OC(C)(C)C)C(C)C.
What is the InChIKey of tert-butyl N-[3-[[(2-acetamidobenzoyl)amino]methyl]-8-(butylcarbamoyl)-6-hydroxy-2,9-dimethyldecan-5-yl]carbamate?
The InChIKey is ZNYAVRHJMSNUMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H54N4O6/c1-10-11-16-33-30(40)25(21(4)5)18-28(38)27(36-31(41)42-32(7,8)9)17-23(20(2)3)19-34-29(39)24-14-12-13-15-26(24)35-22(6)37/h12-15,20-21,23,25,27-28,38H,10-11,16-19H2,1-9H3,(H,33,40)(H,34,39)(H,35,37)(H,36,41).
What are the key properties of tert-butyl N-[3-[[(2-acetamidobenzoyl)amino]methyl]-8-(butylcarbamoyl)-6-hydroxy-2,9-dimethyldecan-5-yl]carbamate?
tert-butyl N-[3-[[(2-acetamidobenzoyl)amino]methyl]-8-(butylcarbamoyl)-6-hydroxy-2,9-dimethyldecan-5-yl]carbamate has a molecular weight of 590.81 g/mol, XLogP of 4.87, 16 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[[(2-acetamidobenzoyl)amino]methyl]-8-(butylcarbamoyl)-6-hydroxy-2,9-dimethyldecan-5-yl]carbamate is sourced from PubChem (CID 19039476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).