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

C33H52N6O8 — CID 59968564

IUPACtert-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
SMILESCC(NC(=O)[C@H](CC(=O)N(C)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)C(C)C)C(=O)C(=O)NCCc1ccccc1
InChIInChI=1S/C33H52N6O8/c1-19(2)25(37-30(44)26(20(3)4)38-32(46)47-33(6,7)8)29(43)36-23(18-24(40)39(9)10)28(42)35-21(5)27(41)31(45)34-17-16-22-14-12-11-13-15-22/h11-15,19-21,23,25-26H,16-18H2,1-10H3,(H,34,45)(H,35,42)(H,36,43)(H,37,44)(H,38,46)/t21?,23-,25-,26-/m0/s1
InChIKeySXLMETHYULAYOY-OZTIWKORSA-N
MW660.81 g/mol
LogP1.07
Rot. Bonds16

About 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

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 (PubChem CID 59968564) has the molecular formula C33H52N6O8 and a molecular weight of 660.81 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID59968564
Molecular FormulaC33H52N6O8
Molecular Weight660.81 g/mol
Exact Mass660.38
IUPAC Nametert-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
SMILESCC(NC(=O)[C@H](CC(=O)N(C)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)C(C)C)C(=O)C(=O)NCCc1ccccc1
InChIInChI=1S/C33H52N6O8/c1-19(2)25(37-30(44)26(20(3)4)38-32(46)47-33(6,7)8)29(43)36-23(18-24(40)39(9)10)28(42)35-21(5)27(41)31(45)34-17-16-22-14-12-11-13-15-22/h11-15,19-21,23,25-26H,16-18H2,1-10H3,(H,34,45)(H,35,42)(H,36,43)(H,37,44)(H,38,46)/t21?,23-,25-,26-/m0/s1
InChIKeySXLMETHYULAYOY-OZTIWKORSA-N
XLogP1.07
TPSA192.11 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500660.81
LogP ≤ 51.07
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
benzyl (2S)-2-[[(2S)-3-methyl-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]butanoyl]amino]propanoate
CID 46210859
tert-butyl N-[(2S)-1-oxo-1-(2-phenylethylamino)propan-2-yl]carbamate
CID 14136105
tert-butyl N-[(2R)-3-methyl-1-[[(2R)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxobutan-2-yl]carbamate
CID 10937708
(2S)-2-[[(2S)-4-methyl-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]pentanoyl]amino]-3-phenylpropanoic acid
CID 22860942
ethyl 4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-(2-phenylethylamino)pentanoate
CID 175380231
benzyl 4-methyl-2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]pentanoate
CID 21327044
benzyl N-[(2S)-1-[[1-(dimethylamino)-5-fluoro-1,4-dioxopentan-3-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 11384295
tert-butyl N-[1-[benzyl(methyl)amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 86921437
(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-(2-phenylethyl)carbamate;ethane
CID 177159157
2-(2-methoxyethoxy)ethyl (2S)-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-3-phenylpropanoate
CID 10863585

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(NC(=O)[C@H](CC(=O)N(C)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)C(C)C)C(=O)C(=O)NCCc1ccccc1.
What is the InChIKey of 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?
The InChIKey is SXLMETHYULAYOY-OZTIWKORSA-N. The full InChI is InChI=1S/C33H52N6O8/c1-19(2)25(37-30(44)26(20(3)4)38-32(46)47-33(6,7)8)29(43)36-23(18-24(40)39(9)10)28(42)35-21(5)27(41)31(45)34-17-16-22-14-12-11-13-15-22/h11-15,19-21,23,25-26H,16-18H2,1-10H3,(H,34,45)(H,35,42)(H,36,43)(H,37,44)(H,38,46)/t21?,23-,25-,26-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 660.81 g/mol, XLogP of 1.07, 16 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 59968564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).