tert-butyl 5-[3-(2-acetamido-3-amino-3-oxopropyl)sulfanyl-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]-3-oxopropyl]imidazole-1-carboxylate

C24H38N6O8S — CID 118160617

IUPACtert-butyl 5-[3-(2-acetamido-3-amino-3-oxopropyl)sulfanyl-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]-3-oxopropyl]imidazole-1-carboxylate
SMILESCC(=O)NC(CSC(=O)C(Cc1cncn1C(=O)OC(C)(C)C)NC(=O)CCNC(=O)OC(C)(C)C)C(N)=O
InChIInChI=1S/C24H38N6O8S/c1-14(31)28-17(19(25)33)12-39-20(34)16(29-18(32)8-9-27-21(35)37-23(2,3)4)10-15-11-26-13-30(15)22(36)38-24(5,6)7/h11,13,16-17H,8-10,12H2,1-7H3,(H2,25,33)(H,27,35)(H,28,31)(H,29,32)
InChIKeyQEXPDZNJGQUYIZ-UHFFFAOYSA-N
MW570.67 g/mol
LogP0.86
Rot. Bonds11

About tert-butyl 5-[3-(2-acetamido-3-amino-3-oxopropyl)sulfanyl-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]-3-oxopropyl]imidazole-1-carboxylate

tert-butyl 5-[3-(2-acetamido-3-amino-3-oxopropyl)sulfanyl-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]-3-oxopropyl]imidazole-1-carboxylate (PubChem CID 118160617) has the molecular formula C24H38N6O8S and a molecular weight of 570.67 g/mol. Its IUPAC name is tert-butyl 5-[3-(2-acetamido-3-amino-3-oxopropyl)sulfanyl-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]-3-oxopropyl]imidazole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-[3-(2-acetamido-3-amino-3-oxopropyl)sulfanyl-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]-3-oxopropyl]imidazole-1-carboxylate
PubChem CID118160617
Molecular FormulaC24H38N6O8S
Molecular Weight570.67 g/mol
Exact Mass570.25
IUPAC Nametert-butyl 5-[3-(2-acetamido-3-amino-3-oxopropyl)sulfanyl-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]-3-oxopropyl]imidazole-1-carboxylate
SMILESCC(=O)NC(CSC(=O)C(Cc1cncn1C(=O)OC(C)(C)C)NC(=O)CCNC(=O)OC(C)(C)C)C(N)=O
InChIInChI=1S/C24H38N6O8S/c1-14(31)28-17(19(25)33)12-39-20(34)16(29-18(32)8-9-27-21(35)37-23(2,3)4)10-15-11-26-13-30(15)22(36)38-24(5,6)7/h11,13,16-17H,8-10,12H2,1-7H3,(H2,25,33)(H,27,35)(H,28,31)(H,29,32)
InChIKeyQEXPDZNJGQUYIZ-UHFFFAOYSA-N
XLogP0.86
TPSA200.81 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.67
LogP ≤ 50.86
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 5-[(2R)-3-[(2S)-2-carbamoylpyrrolidin-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]imidazole-1-carboxylate
CID 56605020
tert-butyl (2R)-3-(1H-imidazol-5-yl)-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]propanoate
CID 101482073
tert-butyl 5-[(2S)-3-[[1-(2,5-dihydroxypyrrol-1-yl)oxy-2-methyl-1-oxopropan-2-yl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]imidazole-1-carboxylate
CID 91201231
tert-butyl N-(5-acetamido-6-amino-6-oxohexyl)carbamate
CID 87998149
tert-butyl 5-[2-amino-3-[2-[2-(dimethylamino)-2-oxoethoxy]ethylamino]-3-oxopropyl]imidazole-1-carboxylate
CID 129095555
tert-butyl N-[2-(3-pentan-3-ylimidazol-4-yl)ethyl]carbamate
CID 114717278
(2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[3-[(2-methylpropan-2-yl)oxycarbonyl]imidazol-4-yl]propanoic acid
CID 142661303
(2S)-3-(3-methylimidazol-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 7018763
tert-butyl N-[[3-(1-methylsulfanylpropan-2-yl)imidazol-4-yl]methyl]carbamate
CID 114707619
3-hydroxy-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]propanoic acid
CID 174909049
tert-butyl 2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]propanoate
CID 173365471
tert-butyl N-[2-[3-(2-methyl-3-methylsulfanylpropyl)imidazol-4-yl]ethyl]carbamate
CID 114720434

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-[3-(2-acetamido-3-amino-3-oxopropyl)sulfanyl-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]-3-oxopropyl]imidazole-1-carboxylate?
The IUPAC name of tert-butyl 5-[3-(2-acetamido-3-amino-3-oxopropyl)sulfanyl-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]-3-oxopropyl]imidazole-1-carboxylate (CID 118160617) is tert-butyl 5-[3-(2-acetamido-3-amino-3-oxopropyl)sulfanyl-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]-3-oxopropyl]imidazole-1-carboxylate.
What is the SMILES notation for tert-butyl 5-[3-(2-acetamido-3-amino-3-oxopropyl)sulfanyl-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]-3-oxopropyl]imidazole-1-carboxylate?
The canonical SMILES for tert-butyl 5-[3-(2-acetamido-3-amino-3-oxopropyl)sulfanyl-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]-3-oxopropyl]imidazole-1-carboxylate is CC(=O)NC(CSC(=O)C(Cc1cncn1C(=O)OC(C)(C)C)NC(=O)CCNC(=O)OC(C)(C)C)C(N)=O.
What is the InChIKey of tert-butyl 5-[3-(2-acetamido-3-amino-3-oxopropyl)sulfanyl-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]-3-oxopropyl]imidazole-1-carboxylate?
The InChIKey is QEXPDZNJGQUYIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H38N6O8S/c1-14(31)28-17(19(25)33)12-39-20(34)16(29-18(32)8-9-27-21(35)37-23(2,3)4)10-15-11-26-13-30(15)22(36)38-24(5,6)7/h11,13,16-17H,8-10,12H2,1-7H3,(H2,25,33)(H,27,35)(H,28,31)(H,29,32).
What are the key properties of tert-butyl 5-[3-(2-acetamido-3-amino-3-oxopropyl)sulfanyl-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]-3-oxopropyl]imidazole-1-carboxylate?
tert-butyl 5-[3-(2-acetamido-3-amino-3-oxopropyl)sulfanyl-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]-3-oxopropyl]imidazole-1-carboxylate has a molecular weight of 570.67 g/mol, XLogP of 0.86, 11 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-[3-(2-acetamido-3-amino-3-oxopropyl)sulfanyl-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]-3-oxopropyl]imidazole-1-carboxylate is sourced from PubChem (CID 118160617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).