tert-butyl (3S)-3-amino-4-[2-(3-methyldiazirin-3-yl)ethylamino]-4-oxobutanoate;tert-butyl (3S,6S)-6-[2-(3-methyldiazirin-3-yl)ethylamino]-3-[2-(3-methyldiazirin-3-yl)ethylcarbamoyl]-10-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxodecanoate;methane;(3S,6S)-6-[2-(3-methyldiazirin-3-yl)ethylamino]-3-[2-(3-methyldiazirin-3-yl)ethylcarbamoyl]-10-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxodecanoic acid;(2S)-2-[2-(3-methyldiazirin-3-yl)ethylamino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid

C80H144N22O19 — CID 165097388

IUPACtert-butyl (3S)-3-amino-4-[2-(3-methyldiazirin-3-yl)ethylamino]-4-oxobutanoate;tert-butyl (3S,6S)-6-[2-(3-methyldiazirin-3-yl)ethylamino]-3-[2-(3-methyldiazirin-3-yl)ethylcarbamoyl]-10-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxodecanoate;methane;(3S,6S)-6-[2-(3-methyldiazirin-3-yl)ethylamino]-3-[2-(3-methyldiazirin-3-yl)ethylcarbamoyl]-10-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxodecanoic acid;(2S)-2-[2-(3-methyldiazirin-3-yl)ethylamino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
SMILESC.CC1(CCNC(=O)[C@@H](N)CC(=O)OC(C)(C)C)N=N1.CC1(CCNC(=O)[C@H](CC(=O)O)CC(=O)[C@H](CCCCNC(=O)OC(C)(C)C)NCCC2(C)N=N2)N=N1.CC1(CCNC(=O)[C@H](CC(=O)OC(C)(C)C)CC(=O)[C@H](CCCCNC(=O)OC(C)(C)C)NCCC2(C)N=N2)N=N1.CC1(CCN[C@@H](CCCCNC(=O)OC(C)(C)C)C(=O)O)N=N1
InChIInChI=1S/C28H49N7O6.C24H41N7O6.C15H28N4O4.C12H22N4O3.CH4/c1-25(2,3)40-22(37)18-19(23(38)30-16-13-28(8)34-35-28)17-21(36)20(29-15-12-27(7)32-33-27)11-9-10-14-31-24(39)41-26(4,5)6;1-22(2,3)37-21(36)27-11-7-6-8-17(25-12-9-23(4)28-29-23)18(32)14-16(15-19(33)34)20(35)26-13-10-24(5)30-31-24;1-14(2,3)23-13(22)17-9-6-5-7-11(12(20)21)16-10-8-15(4)18-19-15;1-11(2,3)19-9(17)7-8(13)10(18)14-6-5-12(4)15-16-12;/h19-20,29H,9-18H2,1-8H3,(H,30,38)(H,31,39);16-17,25H,6-15H2,1-5H3,(H,26,35)(H,27,36)(H,33,34);11,16H,5-10H2,1-4H3,(H,17,22)(H,20,21);8H,5-7,13H2,1-4H3,(H,14,18);1H4/t19-,20-;16-,17-;11-;8-;/m0000./s1
InChIKeyXSUZJUIBYQAQDU-IPUPGBRESA-N
MW1718.17 g/mol
LogP10.82
Rot. Bonds52

About tert-butyl (3S)-3-amino-4-[2-(3-methyldiazirin-3-yl)ethylamino]-4-oxobutanoate;tert-butyl (3S,6S)-6-[2-(3-methyldiazirin-3-yl)ethylamino]-3-[2-(3-methyldiazirin-3-yl)ethylcarbamoyl]-10-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxodecanoate;methane;(3S,6S)-6-[2-(3-methyldiazirin-3-yl)ethylamino]-3-[2-(3-methyldiazirin-3-yl)ethylcarbamoyl]-10-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxodecanoic acid;(2S)-2-[2-(3-methyldiazirin-3-yl)ethylamino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid

tert-butyl (3S)-3-amino-4-[2-(3-methyldiazirin-3-yl)ethylamino]-4-oxobutanoate;tert-butyl (3S,6S)-6-[2-(3-methyldiazirin-3-yl)ethylamino]-3-[2-(3-methyldiazirin-3-yl)ethylcarbamoyl]-10-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxodecanoate;methane;(3S,6S)-6-[2-(3-methyldiazirin-3-yl)ethylamino]-3-[2-(3-methyldiazirin-3-yl)ethylcarbamoyl]-10-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxodecanoic acid;(2S)-2-[2-(3-methyldiazirin-3-yl)ethylamino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid (PubChem CID 165097388) has the molecular formula C80H144N22O19 and a molecular weight of 1718.17 g/mol. Its IUPAC name is tert-butyl (3S)-3-amino-4-[2-(3-methyldiazirin-3-yl)ethylamino]-4-oxobutanoate;tert-butyl (3S,6S)-6-[2-(3-methyldiazirin-3-yl)ethylamino]-3-[2-(3-methyldiazirin-3-yl)ethylcarbamoyl]-10-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxodecanoate;methane;(3S,6S)-6-[2-(3-methyldiazirin-3-yl)ethylamino]-3-[2-(3-methyldiazirin-3-yl)ethylcarbamoyl]-10-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxodecanoic acid;(2S)-2-[2-(3-methyldiazirin-3-yl)ethylamino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid.

Molecular Properties

Compound Nametert-butyl (3S)-3-amino-4-[2-(3-methyldiazirin-3-yl)ethylamino]-4-oxobutanoate;tert-butyl (3S,6S)-6-[2-(3-methyldiazirin-3-yl)ethylamino]-3-[2-(3-methyldiazirin-3-yl)ethylcarbamoyl]-10-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxodecanoate;methane;(3S,6S)-6-[2-(3-methyldiazirin-3-yl)ethylamino]-3-[2-(3-methyldiazirin-3-yl)ethylcarbamoyl]-10-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxodecanoic acid;(2S)-2-[2-(3-methyldiazirin-3-yl)ethylamino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
PubChem CID165097388
Molecular FormulaC80H144N22O19
Molecular Weight1718.17 g/mol
Exact Mass1717.10
IUPAC Nametert-butyl (3S)-3-amino-4-[2-(3-methyldiazirin-3-yl)ethylamino]-4-oxobutanoate;tert-butyl (3S,6S)-6-[2-(3-methyldiazirin-3-yl)ethylamino]-3-[2-(3-methyldiazirin-3-yl)ethylcarbamoyl]-10-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxodecanoate;methane;(3S,6S)-6-[2-(3-methyldiazirin-3-yl)ethylamino]-3-[2-(3-methyldiazirin-3-yl)ethylcarbamoyl]-10-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxodecanoic acid;(2S)-2-[2-(3-methyldiazirin-3-yl)ethylamino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
SMILESC.CC1(CCNC(=O)[C@@H](N)CC(=O)OC(C)(C)C)N=N1.CC1(CCNC(=O)[C@H](CC(=O)O)CC(=O)[C@H](CCCCNC(=O)OC(C)(C)C)NCCC2(C)N=N2)N=N1.CC1(CCNC(=O)[C@H](CC(=O)OC(C)(C)C)CC(=O)[C@H](CCCCNC(=O)OC(C)(C)C)NCCC2(C)N=N2)N=N1.CC1(CCN[C@@H](CCCCNC(=O)OC(C)(C)C)C(=O)O)N=N1
InChIInChI=1S/C28H49N7O6.C24H41N7O6.C15H28N4O4.C12H22N4O3.CH4/c1-25(2,3)40-22(37)18-19(23(38)30-16-13-28(8)34-35-28)17-21(36)20(29-15-12-27(7)32-33-27)11-9-10-14-31-24(39)41-26(4,5)6;1-22(2,3)37-21(36)27-11-7-6-8-17(25-12-9-23(4)28-29-23)18(32)14-16(15-19(33)34)20(35)26-13-10-24(5)30-31-24;1-14(2,3)23-13(22)17-9-6-5-7-11(12(20)21)16-10-8-15(4)18-19-15;1-11(2,3)19-9(17)7-8(13)10(18)14-6-5-12(4)15-16-12;/h19-20,29H,9-18H2,1-8H3,(H,30,38)(H,31,39);16-17,25H,6-15H2,1-5H3,(H,26,35)(H,27,36)(H,33,34);11,16H,5-10H2,1-4H3,(H,17,22)(H,20,21);8H,5-7,13H2,1-4H3,(H,14,18);1H4/t19-,20-;16-,17-;11-;8-;/m0000./s1
InChIKeyXSUZJUIBYQAQDU-IPUPGBRESA-N
XLogP10.82
TPSA574.06 Ų
H-Bond Donors12
H-Bond Acceptors33
Rotatable Bonds52
Heavy Atoms121
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001718.17
LogP ≤ 510.82
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1033

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze tert-butyl (3S)-3-amino-4-[2-(3-methyldiazirin-3-yl)ethylamino]-4-oxobutanoate;tert-butyl (3S,6S)-6-[2-(3-methyldiazirin-3-yl)ethylamino]-3-[2-(3-methyldiazirin-3-yl)ethylcarbamoyl]-10-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxodecanoate;methane;(3S,6S)-6-[2-(3-methyldiazirin-3-yl)ethylamino]-3-[2-(3-methyldiazirin-3-yl)ethylcarbamoyl]-10-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxodecanoic acid;(2S)-2-[2-(3-methyldiazirin-3-yl)ethylamino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl (2S)-2-[2-(3-methyldiazirin-3-yl)ethylamino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 164724803
6-[2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
CID 58984404
(3S)-3-amino-7-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoic acid
CID 53486162
(2S)-2-[[(2S)-2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
CID 86666530
(2S)-2-[[(2S)-2-amino-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
CID 175843433
methyl (2S)-6-[3-(3-methyldiazirin-3-yl)propylcarbamoylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 122546041
(2S)-2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid;hydrochloride
CID 141497187
tert-butyl 3-amino-4-[[1-[12-[[2-[[2-amino-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]dodecylamino]-4-[(2-methylpropan-2-yl)oxy]-1,4-dioxobutan-2-yl]amino]-4-oxobutanoate
CID 155093415
2-(tert-butylamino)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
CID 87355340
tert-butyl N-[1-[6-[2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoylamino]hexylamino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]carbamate
CID 123364045
(2S)-2-amino-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid;hydrochloride
CID 71518773
2-amino-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid;ethane
CID 143611602

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-amino-4-[2-(3-methyldiazirin-3-yl)ethylamino]-4-oxobutanoate;tert-butyl (3S,6S)-6-[2-(3-methyldiazirin-3-yl)ethylamino]-3-[2-(3-methyldiazirin-3-yl)ethylcarbamoyl]-10-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxodecanoate;methane;(3S,6S)-6-[2-(3-methyldiazirin-3-yl)ethylamino]-3-[2-(3-methyldiazirin-3-yl)ethylcarbamoyl]-10-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxodecanoic acid;(2S)-2-[2-(3-methyldiazirin-3-yl)ethylamino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid?
The IUPAC name of tert-butyl (3S)-3-amino-4-[2-(3-methyldiazirin-3-yl)ethylamino]-4-oxobutanoate;tert-butyl (3S,6S)-6-[2-(3-methyldiazirin-3-yl)ethylamino]-3-[2-(3-methyldiazirin-3-yl)ethylcarbamoyl]-10-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxodecanoate;methane;(3S,6S)-6-[2-(3-methyldiazirin-3-yl)ethylamino]-3-[2-(3-methyldiazirin-3-yl)ethylcarbamoyl]-10-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxodecanoic acid;(2S)-2-[2-(3-methyldiazirin-3-yl)ethylamino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid (CID 165097388) is tert-butyl (3S)-3-amino-4-[2-(3-methyldiazirin-3-yl)ethylamino]-4-oxobutanoate;tert-butyl (3S,6S)-6-[2-(3-methyldiazirin-3-yl)ethylamino]-3-[2-(3-methyldiazirin-3-yl)ethylcarbamoyl]-10-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxodecanoate;methane;(3S,6S)-6-[2-(3-methyldiazirin-3-yl)ethylamino]-3-[2-(3-methyldiazirin-3-yl)ethylcarbamoyl]-10-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxodecanoic acid;(2S)-2-[2-(3-methyldiazirin-3-yl)ethylamino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid.
What is the SMILES notation for tert-butyl (3S)-3-amino-4-[2-(3-methyldiazirin-3-yl)ethylamino]-4-oxobutanoate;tert-butyl (3S,6S)-6-[2-(3-methyldiazirin-3-yl)ethylamino]-3-[2-(3-methyldiazirin-3-yl)ethylcarbamoyl]-10-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxodecanoate;methane;(3S,6S)-6-[2-(3-methyldiazirin-3-yl)ethylamino]-3-[2-(3-methyldiazirin-3-yl)ethylcarbamoyl]-10-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxodecanoic acid;(2S)-2-[2-(3-methyldiazirin-3-yl)ethylamino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid?
The canonical SMILES for tert-butyl (3S)-3-amino-4-[2-(3-methyldiazirin-3-yl)ethylamino]-4-oxobutanoate;tert-butyl (3S,6S)-6-[2-(3-methyldiazirin-3-yl)ethylamino]-3-[2-(3-methyldiazirin-3-yl)ethylcarbamoyl]-10-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxodecanoate;methane;(3S,6S)-6-[2-(3-methyldiazirin-3-yl)ethylamino]-3-[2-(3-methyldiazirin-3-yl)ethylcarbamoyl]-10-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxodecanoic acid;(2S)-2-[2-(3-methyldiazirin-3-yl)ethylamino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid is C.CC1(CCNC(=O)[C@@H](N)CC(=O)OC(C)(C)C)N=N1.CC1(CCNC(=O)[C@H](CC(=O)O)CC(=O)[C@H](CCCCNC(=O)OC(C)(C)C)NCCC2(C)N=N2)N=N1.CC1(CCNC(=O)[C@H](CC(=O)OC(C)(C)C)CC(=O)[C@H](CCCCNC(=O)OC(C)(C)C)NCCC2(C)N=N2)N=N1.CC1(CCN[C@@H](CCCCNC(=O)OC(C)(C)C)C(=O)O)N=N1.
What is the InChIKey of tert-butyl (3S)-3-amino-4-[2-(3-methyldiazirin-3-yl)ethylamino]-4-oxobutanoate;tert-butyl (3S,6S)-6-[2-(3-methyldiazirin-3-yl)ethylamino]-3-[2-(3-methyldiazirin-3-yl)ethylcarbamoyl]-10-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxodecanoate;methane;(3S,6S)-6-[2-(3-methyldiazirin-3-yl)ethylamino]-3-[2-(3-methyldiazirin-3-yl)ethylcarbamoyl]-10-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxodecanoic acid;(2S)-2-[2-(3-methyldiazirin-3-yl)ethylamino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid?
The InChIKey is XSUZJUIBYQAQDU-IPUPGBRESA-N. The full InChI is InChI=1S/C28H49N7O6.C24H41N7O6.C15H28N4O4.C12H22N4O3.CH4/c1-25(2,3)40-22(37)18-19(23(38)30-16-13-28(8)34-35-28)17-21(36)20(29-15-12-27(7)32-33-27)11-9-10-14-31-24(39)41-26(4,5)6;1-22(2,3)37-21(36)27-11-7-6-8-17(25-12-9-23(4)28-29-23)18(32)14-16(15-19(33)34)20(35)26-13-10-24(5)30-31-24;1-14(2,3)23-13(22)17-9-6-5-7-11(12(20)21)16-10-8-15(4)18-19-15;1-11(2,3)19-9(17)7-8(13)10(18)14-6-5-12(4)15-16-12;/h19-20,29H,9-18H2,1-8H3,(H,30,38)(H,31,39);16-17,25H,6-15H2,1-5H3,(H,26,35)(H,27,36)(H,33,34);11,16H,5-10H2,1-4H3,(H,17,22)(H,20,21);8H,5-7,13H2,1-4H3,(H,14,18);1H4/t19-,20-;16-,17-;11-;8-;/m0000./s1.
What are the key properties of tert-butyl (3S)-3-amino-4-[2-(3-methyldiazirin-3-yl)ethylamino]-4-oxobutanoate;tert-butyl (3S,6S)-6-[2-(3-methyldiazirin-3-yl)ethylamino]-3-[2-(3-methyldiazirin-3-yl)ethylcarbamoyl]-10-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxodecanoate;methane;(3S,6S)-6-[2-(3-methyldiazirin-3-yl)ethylamino]-3-[2-(3-methyldiazirin-3-yl)ethylcarbamoyl]-10-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxodecanoic acid;(2S)-2-[2-(3-methyldiazirin-3-yl)ethylamino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid?
tert-butyl (3S)-3-amino-4-[2-(3-methyldiazirin-3-yl)ethylamino]-4-oxobutanoate;tert-butyl (3S,6S)-6-[2-(3-methyldiazirin-3-yl)ethylamino]-3-[2-(3-methyldiazirin-3-yl)ethylcarbamoyl]-10-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxodecanoate;methane;(3S,6S)-6-[2-(3-methyldiazirin-3-yl)ethylamino]-3-[2-(3-methyldiazirin-3-yl)ethylcarbamoyl]-10-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxodecanoic acid;(2S)-2-[2-(3-methyldiazirin-3-yl)ethylamino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid has a molecular weight of 1718.17 g/mol, XLogP of 10.82, 52 rotatable bonds, 12 hydrogen bond donors, and 33 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-amino-4-[2-(3-methyldiazirin-3-yl)ethylamino]-4-oxobutanoate;tert-butyl (3S,6S)-6-[2-(3-methyldiazirin-3-yl)ethylamino]-3-[2-(3-methyldiazirin-3-yl)ethylcarbamoyl]-10-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxodecanoate;methane;(3S,6S)-6-[2-(3-methyldiazirin-3-yl)ethylamino]-3-[2-(3-methyldiazirin-3-yl)ethylcarbamoyl]-10-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxodecanoic acid;(2S)-2-[2-(3-methyldiazirin-3-yl)ethylamino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid is sourced from PubChem (CID 165097388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).