tert-butyl N-[1-[[1-[[4-(dimethylamino)-1-[[3,4-dioxo-4-(1-phenylpropylamino)butan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate

C36H58N6O8 — CID 20687805

IUPACtert-butyl N-[1-[[1-[[4-(dimethylamino)-1-[[3,4-dioxo-4-(1-phenylpropylamino)butan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
SMILESCCC(NC(=O)C(=O)C(C)NC(=O)C(CC(=O)N(C)C)NC(=O)C(NC(=O)C(NC(=O)OC(C)(C)C)C(C)(C)C)C(C)(C)C)c1ccccc1
InChIInChI=1S/C36H58N6O8/c1-14-23(22-18-16-15-17-19-22)38-30(46)26(44)21(2)37-29(45)24(20-25(43)42(12)13)39-31(47)27(34(3,4)5)40-32(48)28(35(6,7)8)41-33(49)50-36(9,10)11/h15-19,21,23-24,27-28H,14,20H2,1-13H3,(H,37,45)(H,38,46)(H,39,47)(H,40,48)(H,41,49)
InChIKeyPMBDPDQNKVQNMC-UHFFFAOYSA-N
MW702.89 g/mol
LogP2.76
Rot. Bonds14

About tert-butyl N-[1-[[1-[[4-(dimethylamino)-1-[[3,4-dioxo-4-(1-phenylpropylamino)butan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate

tert-butyl N-[1-[[1-[[4-(dimethylamino)-1-[[3,4-dioxo-4-(1-phenylpropylamino)butan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (PubChem CID 20687805) has the molecular formula C36H58N6O8 and a molecular weight of 702.89 g/mol. Its IUPAC name is tert-butyl N-[1-[[1-[[4-(dimethylamino)-1-[[3,4-dioxo-4-(1-phenylpropylamino)butan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[[1-[[4-(dimethylamino)-1-[[3,4-dioxo-4-(1-phenylpropylamino)butan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
PubChem CID20687805
Molecular FormulaC36H58N6O8
Molecular Weight702.89 g/mol
Exact Mass702.43
IUPAC Nametert-butyl N-[1-[[1-[[4-(dimethylamino)-1-[[3,4-dioxo-4-(1-phenylpropylamino)butan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
SMILESCCC(NC(=O)C(=O)C(C)NC(=O)C(CC(=O)N(C)C)NC(=O)C(NC(=O)C(NC(=O)OC(C)(C)C)C(C)(C)C)C(C)(C)C)c1ccccc1
InChIInChI=1S/C36H58N6O8/c1-14-23(22-18-16-15-17-19-22)38-30(46)26(44)21(2)37-29(45)24(20-25(43)42(12)13)39-31(47)27(34(3,4)5)40-32(48)28(35(6,7)8)41-33(49)50-36(9,10)11/h15-19,21,23-24,27-28H,14,20H2,1-13H3,(H,37,45)(H,38,46)(H,39,47)(H,40,48)(H,41,49)
InChIKeyPMBDPDQNKVQNMC-UHFFFAOYSA-N
XLogP2.76
TPSA192.11 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500702.89
LogP ≤ 52.76
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze tert-butyl N-[1-[[1-[[4-(dimethylamino)-1-[[3,4-dioxo-4-(1-phenylpropylamino)butan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate with MolForge

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Launch Full Analysis

Related Compounds

(2S)-2-[[(2S)-2-(3,3-dimethylbutanoylamino)-3,3-dimethylbutanoyl]amino]-N-[3,4-dioxo-4-[[(1S)-1-phenylethyl]amino]butan-2-yl]-N',N'-dimethylbutanediamide
CID 10721836
tert-butyl N-[(2S)-1-[[(2S)-1-[[(2S)-4-(dimethylamino)-1-[[3,4-dioxo-4-(2-phenylethylamino)butan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 59968564
tert-butyl N-[(2S)-3,3-dimethyl-1-oxo-1-[[(1R)-1-phenylethyl]amino]butan-2-yl]carbamate
CID 59875757
tert-butyl (3R)-3-[[(2S)-3,3-dimethyl-1-oxo-1-[[(1R)-1-phenylpropyl]amino]butan-2-yl]carbamoyl]-6-phenylhexanoate
CID 11038657
tert-butyl 3-[[(2S)-3,3-dimethyl-1-oxo-1-[[(1S)-1-phenylpropyl]amino]butan-2-yl]carbamoyl]-6-phenylhexanoate
CID 100918820
2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl]amino]butanoic acid
CID 107241106
tert-butyl N-[(1S)-2-hydroxy-1-phenylethyl]carbamate;tert-butyl N-[(1R)-1-phenylpropyl]carbamate;dichloromethane
CID 123744820
[1-[[(2S)-1-[[4-(dimethylamino)-1,4-dioxo-1-[(4,4,4-trifluoro-3-oxobutan-2-yl)amino]butan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]azanide;yttrium
CID 59968584
tert-butyl N-[(1R)-1,3-diphenylbut-3-enyl]carbamate
CID 162418431
tert-butyl N-[(1S)-2-ethoxy-1-phenylethyl]carbamate
CID 141256411
tert-butyl N-[(1S)-4-(methylamino)-4-oxo-1-phenylbutyl]carbamate
CID 95338637
tert-butyl N-[(1R)-4-(methylamino)-4-oxo-1-phenylbutyl]carbamate
CID 95338638

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[[1-[[4-(dimethylamino)-1-[[3,4-dioxo-4-(1-phenylpropylamino)butan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[[1-[[4-(dimethylamino)-1-[[3,4-dioxo-4-(1-phenylpropylamino)butan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (CID 20687805) is tert-butyl N-[1-[[1-[[4-(dimethylamino)-1-[[3,4-dioxo-4-(1-phenylpropylamino)butan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[[1-[[4-(dimethylamino)-1-[[3,4-dioxo-4-(1-phenylpropylamino)butan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[[1-[[4-(dimethylamino)-1-[[3,4-dioxo-4-(1-phenylpropylamino)butan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate is CCC(NC(=O)C(=O)C(C)NC(=O)C(CC(=O)N(C)C)NC(=O)C(NC(=O)C(NC(=O)OC(C)(C)C)C(C)(C)C)C(C)(C)C)c1ccccc1.
What is the InChIKey of tert-butyl N-[1-[[1-[[4-(dimethylamino)-1-[[3,4-dioxo-4-(1-phenylpropylamino)butan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?
The InChIKey is PMBDPDQNKVQNMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H58N6O8/c1-14-23(22-18-16-15-17-19-22)38-30(46)26(44)21(2)37-29(45)24(20-25(43)42(12)13)39-31(47)27(34(3,4)5)40-32(48)28(35(6,7)8)41-33(49)50-36(9,10)11/h15-19,21,23-24,27-28H,14,20H2,1-13H3,(H,37,45)(H,38,46)(H,39,47)(H,40,48)(H,41,49).
What are the key properties of tert-butyl N-[1-[[1-[[4-(dimethylamino)-1-[[3,4-dioxo-4-(1-phenylpropylamino)butan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?
tert-butyl N-[1-[[1-[[4-(dimethylamino)-1-[[3,4-dioxo-4-(1-phenylpropylamino)butan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate has a molecular weight of 702.89 g/mol, XLogP of 2.76, 14 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[[1-[[4-(dimethylamino)-1-[[3,4-dioxo-4-(1-phenylpropylamino)butan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 20687805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).