tert-butyl N-[(3S,6R)-9-(carbamoylamino)-6-[[4-(hydroxymethyl)phenyl]carbamoyl]-2-methyl-4-oxononan-3-yl]carbamate

C24H38N4O6 — CID 157104544

IUPACtert-butyl N-[(3S,6R)-9-(carbamoylamino)-6-[[4-(hydroxymethyl)phenyl]carbamoyl]-2-methyl-4-oxononan-3-yl]carbamate
SMILESCC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)C[C@@H](CCCNC(N)=O)C(=O)Nc1ccc(CO)cc1
InChIInChI=1S/C24H38N4O6/c1-15(2)20(28-23(33)34-24(3,4)5)19(30)13-17(7-6-12-26-22(25)32)21(31)27-18-10-8-16(14-29)9-11-18/h8-11,15,17,20,29H,6-7,12-14H2,1-5H3,(H,27,31)(H,28,33)(H3,25,26,32)/t17-,20+/m1/s1
InChIKeyISWFOZBTRUJMHS-XLIONFOSSA-N
MW478.59 g/mol
LogP2.69
Rot. Bonds12

About tert-butyl N-[(3S,6R)-9-(carbamoylamino)-6-[[4-(hydroxymethyl)phenyl]carbamoyl]-2-methyl-4-oxononan-3-yl]carbamate

tert-butyl N-[(3S,6R)-9-(carbamoylamino)-6-[[4-(hydroxymethyl)phenyl]carbamoyl]-2-methyl-4-oxononan-3-yl]carbamate (PubChem CID 157104544) has the molecular formula C24H38N4O6 and a molecular weight of 478.59 g/mol. Its IUPAC name is tert-butyl N-[(3S,6R)-9-(carbamoylamino)-6-[[4-(hydroxymethyl)phenyl]carbamoyl]-2-methyl-4-oxononan-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3S,6R)-9-(carbamoylamino)-6-[[4-(hydroxymethyl)phenyl]carbamoyl]-2-methyl-4-oxononan-3-yl]carbamate
PubChem CID157104544
Molecular FormulaC24H38N4O6
Molecular Weight478.59 g/mol
Exact Mass478.28
IUPAC Nametert-butyl N-[(3S,6R)-9-(carbamoylamino)-6-[[4-(hydroxymethyl)phenyl]carbamoyl]-2-methyl-4-oxononan-3-yl]carbamate
SMILESCC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)C[C@@H](CCCNC(N)=O)C(=O)Nc1ccc(CO)cc1
InChIInChI=1S/C24H38N4O6/c1-15(2)20(28-23(33)34-24(3,4)5)19(30)13-17(7-6-12-26-22(25)32)21(31)27-18-10-8-16(14-29)9-11-18/h8-11,15,17,20,29H,6-7,12-14H2,1-5H3,(H,27,31)(H,28,33)(H3,25,26,32)/t17-,20+/m1/s1
InChIKeyISWFOZBTRUJMHS-XLIONFOSSA-N
XLogP2.69
TPSA159.85 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.59
LogP ≤ 52.69
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

benzyl N-[9-(carbamoylamino)-6-[[4-(hydroxymethyl)phenyl]carbamoyl]-2-methyl-4-oxononan-3-yl]carbamate
CID 158750770
(2R,5S)-2-[3-(carbamoylamino)propyl]-N-[4-(hydroxymethyl)phenyl]-6-methyl-4-oxo-5-[3-(2-propoxyethoxy)propanoylamino]heptanamide
CID 163777582
(2R)-5-acetamido-2-[3-(carbamoylamino)propyl]-N-(4-ethylphenyl)-6-methyl-4-oxoheptanamide
CID 158648208
[4-[[(2R)-2-[3-(carbamoylamino)propyl]-5-(2,2-dimethylpropanoylamino)-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate
CID 165088520
[4-[[2-[3-(carbamoylamino)propyl]-5-(2,2-dimethylpropanoylamino)-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate
CID 164947160
methyl (2S)-2-[[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-6-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxoheptanoyl]amino]phenyl]methoxycarbonyl-methylamino]-3-methyl-3-phenylbutanoate
CID 165007276
methyl N-[1-[[5-(carbamoylamino)-1-[4-(hydroxymethyl)anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 142737013
[4-[[5-(tert-butylamino)-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate
CID 148861047
[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-(7,7-dimethyloctanoylamino)-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-(4,4-dimethylpentyl)carbamate
CID 158907130
(4-propylphenyl)carbamoyl 5-(carbamoylamino)-2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]pentanoate
CID 90805918
[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-(heptanoylamino)-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate
CID 157248877
[4-[[(2R)-5-[(5-amino-4-oxopentanoyl)amino]-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-methylcarbamate
CID 161364493

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3S,6R)-9-(carbamoylamino)-6-[[4-(hydroxymethyl)phenyl]carbamoyl]-2-methyl-4-oxononan-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(3S,6R)-9-(carbamoylamino)-6-[[4-(hydroxymethyl)phenyl]carbamoyl]-2-methyl-4-oxononan-3-yl]carbamate (CID 157104544) is tert-butyl N-[(3S,6R)-9-(carbamoylamino)-6-[[4-(hydroxymethyl)phenyl]carbamoyl]-2-methyl-4-oxononan-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3S,6R)-9-(carbamoylamino)-6-[[4-(hydroxymethyl)phenyl]carbamoyl]-2-methyl-4-oxononan-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3S,6R)-9-(carbamoylamino)-6-[[4-(hydroxymethyl)phenyl]carbamoyl]-2-methyl-4-oxononan-3-yl]carbamate is CC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)C[C@@H](CCCNC(N)=O)C(=O)Nc1ccc(CO)cc1.
What is the InChIKey of tert-butyl N-[(3S,6R)-9-(carbamoylamino)-6-[[4-(hydroxymethyl)phenyl]carbamoyl]-2-methyl-4-oxononan-3-yl]carbamate?
The InChIKey is ISWFOZBTRUJMHS-XLIONFOSSA-N. The full InChI is InChI=1S/C24H38N4O6/c1-15(2)20(28-23(33)34-24(3,4)5)19(30)13-17(7-6-12-26-22(25)32)21(31)27-18-10-8-16(14-29)9-11-18/h8-11,15,17,20,29H,6-7,12-14H2,1-5H3,(H,27,31)(H,28,33)(H3,25,26,32)/t17-,20+/m1/s1.
What are the key properties of tert-butyl N-[(3S,6R)-9-(carbamoylamino)-6-[[4-(hydroxymethyl)phenyl]carbamoyl]-2-methyl-4-oxononan-3-yl]carbamate?
tert-butyl N-[(3S,6R)-9-(carbamoylamino)-6-[[4-(hydroxymethyl)phenyl]carbamoyl]-2-methyl-4-oxononan-3-yl]carbamate has a molecular weight of 478.59 g/mol, XLogP of 2.69, 12 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3S,6R)-9-(carbamoylamino)-6-[[4-(hydroxymethyl)phenyl]carbamoyl]-2-methyl-4-oxononan-3-yl]carbamate is sourced from PubChem (CID 157104544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).