benzotriazol-1-yl 4-[[(6S)-2-(hydroxymethyl)-4-oxo-3,6,7,8-tetrahydrocyclopenta[g]quinazolin-6-yl]-prop-2-ynylamino]benzoate;(3S,8S)-5-oxononane-1,3,8-tricarboxylic acid;tris(trimethylsilyl) (3S,8S)-8-amino-5-oxooctane-1,3,8-tricarboxylate;tris(trimethylsilyl) (3S,8S)-8-[[4-[[(6S)-2-(hydroxymethyl)-4-oxo-3,6,7,8-tetrahydrocyclopenta[g]quinazolin-6-yl]-prop-2-ynylamino]benzoyl]amino]-5-oxooctane-1,3,8-tricarboxylate

C102H139N11O28Si6 — CID 159663600

IUPACbenzotriazol-1-yl 4-[[(6S)-2-(hydroxymethyl)-4-oxo-3,6,7,8-tetrahydrocyclopenta[g]quinazolin-6-yl]-prop-2-ynylamino]benzoate;(3S,8S)-5-oxononane-1,3,8-tricarboxylic acid;tris(trimethylsilyl) (3S,8S)-8-amino-5-oxooctane-1,3,8-tricarboxylate;tris(trimethylsilyl) (3S,8S)-8-[[4-[[(6S)-2-(hydroxymethyl)-4-oxo-3,6,7,8-tetrahydrocyclopenta[g]quinazolin-6-yl]-prop-2-ynylamino]benzoyl]amino]-5-oxooctane-1,3,8-tricarboxylate
SMILESC#CCN(c1ccc(C(=O)N[C@@H](CCC(=O)C[C@H](CCC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)cc1)[C@H]1CCc2cc3nc(CO)[nH]c(=O)c3cc21.C#CCN(c1ccc(C(=O)On2nnc3ccccc32)cc1)[C@H]1CCc2cc3nc(CO)[nH]c(=O)c3cc21.C[C@@H](CCC(=O)C[C@H](CCC(=O)O)C(=O)O)C(=O)O.C[Si](C)(C)OC(=O)CCC(CC(=O)CC[C@H](N)C(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C
InChIInChI=1S/C42H58N4O10Si3.C28H22N6O4.C20H41NO7Si3.C12H18O7/c1-11-22-46(36-20-14-28-24-35-33(25-32(28)36)40(51)45-37(26-47)43-35)30-16-12-27(13-17-30)39(50)44-34(42(53)56-59(8,9)10)19-18-31(48)23-29(41(52)55-58(5,6)7)15-21-38(49)54-57(2,3)4;1-2-13-33(24-12-9-18-14-23-21(15-20(18)24)27(36)30-26(16-35)29-23)19-10-7-17(8-11-19)28(37)38-34-25-6-4-3-5-22(25)31-32-34;1-29(2,3)26-18(23)13-10-15(19(24)27-30(4,5)6)14-16(22)11-12-17(21)20(25)28-31(7,8)9;1-7(11(16)17)2-4-9(13)6-8(12(18)19)3-5-10(14)15/h1,12-13,16-17,24-25,29,34,36,47H,14-15,18-23,26H2,2-10H3,(H,44,50)(H,43,45,51);1,3-8,10-11,14-15,24,35H,9,12-13,16H2,(H,29,30,36);15,17H,10-14,21H2,1-9H3;7-8H,2-6H2,1H3,(H,14,15)(H,16,17)(H,18,19)/t29-,34-,36-;24-;15?,17-;7-,8-/m0000/s1
InChIKeyMTCVOHKOBDKZDS-HXPXAULLSA-N
MW2135.80 g/mol
LogP13.06
Rot. Bonds48

About benzotriazol-1-yl 4-[[(6S)-2-(hydroxymethyl)-4-oxo-3,6,7,8-tetrahydrocyclopenta[g]quinazolin-6-yl]-prop-2-ynylamino]benzoate;(3S,8S)-5-oxononane-1,3,8-tricarboxylic acid;tris(trimethylsilyl) (3S,8S)-8-amino-5-oxooctane-1,3,8-tricarboxylate;tris(trimethylsilyl) (3S,8S)-8-[[4-[[(6S)-2-(hydroxymethyl)-4-oxo-3,6,7,8-tetrahydrocyclopenta[g]quinazolin-6-yl]-prop-2-ynylamino]benzoyl]amino]-5-oxooctane-1,3,8-tricarboxylate

benzotriazol-1-yl 4-[[(6S)-2-(hydroxymethyl)-4-oxo-3,6,7,8-tetrahydrocyclopenta[g]quinazolin-6-yl]-prop-2-ynylamino]benzoate;(3S,8S)-5-oxononane-1,3,8-tricarboxylic acid;tris(trimethylsilyl) (3S,8S)-8-amino-5-oxooctane-1,3,8-tricarboxylate;tris(trimethylsilyl) (3S,8S)-8-[[4-[[(6S)-2-(hydroxymethyl)-4-oxo-3,6,7,8-tetrahydrocyclopenta[g]quinazolin-6-yl]-prop-2-ynylamino]benzoyl]amino]-5-oxooctane-1,3,8-tricarboxylate (PubChem CID 159663600) has the molecular formula C102H139N11O28Si6 and a molecular weight of 2135.80 g/mol. Its IUPAC name is benzotriazol-1-yl 4-[[(6S)-2-(hydroxymethyl)-4-oxo-3,6,7,8-tetrahydrocyclopenta[g]quinazolin-6-yl]-prop-2-ynylamino]benzoate;(3S,8S)-5-oxononane-1,3,8-tricarboxylic acid;tris(trimethylsilyl) (3S,8S)-8-amino-5-oxooctane-1,3,8-tricarboxylate;tris(trimethylsilyl) (3S,8S)-8-[[4-[[(6S)-2-(hydroxymethyl)-4-oxo-3,6,7,8-tetrahydrocyclopenta[g]quinazolin-6-yl]-prop-2-ynylamino]benzoyl]amino]-5-oxooctane-1,3,8-tricarboxylate.

Molecular Properties

Compound Namebenzotriazol-1-yl 4-[[(6S)-2-(hydroxymethyl)-4-oxo-3,6,7,8-tetrahydrocyclopenta[g]quinazolin-6-yl]-prop-2-ynylamino]benzoate;(3S,8S)-5-oxononane-1,3,8-tricarboxylic acid;tris(trimethylsilyl) (3S,8S)-8-amino-5-oxooctane-1,3,8-tricarboxylate;tris(trimethylsilyl) (3S,8S)-8-[[4-[[(6S)-2-(hydroxymethyl)-4-oxo-3,6,7,8-tetrahydrocyclopenta[g]quinazolin-6-yl]-prop-2-ynylamino]benzoyl]amino]-5-oxooctane-1,3,8-tricarboxylate
PubChem CID159663600
Molecular FormulaC102H139N11O28Si6
Molecular Weight2135.80 g/mol
Exact Mass2133.84
IUPAC Namebenzotriazol-1-yl 4-[[(6S)-2-(hydroxymethyl)-4-oxo-3,6,7,8-tetrahydrocyclopenta[g]quinazolin-6-yl]-prop-2-ynylamino]benzoate;(3S,8S)-5-oxononane-1,3,8-tricarboxylic acid;tris(trimethylsilyl) (3S,8S)-8-amino-5-oxooctane-1,3,8-tricarboxylate;tris(trimethylsilyl) (3S,8S)-8-[[4-[[(6S)-2-(hydroxymethyl)-4-oxo-3,6,7,8-tetrahydrocyclopenta[g]quinazolin-6-yl]-prop-2-ynylamino]benzoyl]amino]-5-oxooctane-1,3,8-tricarboxylate
SMILESC#CCN(c1ccc(C(=O)N[C@@H](CCC(=O)C[C@H](CCC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)cc1)[C@H]1CCc2cc3nc(CO)[nH]c(=O)c3cc21.C#CCN(c1ccc(C(=O)On2nnc3ccccc32)cc1)[C@H]1CCc2cc3nc(CO)[nH]c(=O)c3cc21.C[C@@H](CCC(=O)C[C@H](CCC(=O)O)C(=O)O)C(=O)O.C[Si](C)(C)OC(=O)CCC(CC(=O)CC[C@H](N)C(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C
InChIInChI=1S/C42H58N4O10Si3.C28H22N6O4.C20H41NO7Si3.C12H18O7/c1-11-22-46(36-20-14-28-24-35-33(25-32(28)36)40(51)45-37(26-47)43-35)30-16-12-27(13-17-30)39(50)44-34(42(53)56-59(8,9)10)19-18-31(48)23-29(41(52)55-58(5,6)7)15-21-38(49)54-57(2,3)4;1-2-13-33(24-12-9-18-14-23-21(15-20(18)24)27(36)30-26(16-35)29-23)19-10-7-17(8-11-19)28(37)38-34-25-6-4-3-5-22(25)31-32-34;1-29(2,3)26-18(23)13-10-15(19(24)27-30(4,5)6)14-16(22)11-12-17(21)20(25)28-31(7,8)9;1-7(11(16)17)2-4-9(13)6-8(12(18)19)3-5-10(14)15/h1,12-13,16-17,24-25,29,34,36,47H,14-15,18-23,26H2,2-10H3,(H,44,50)(H,43,45,51);1,3-8,10-11,14-15,24,35H,9,12-13,16H2,(H,29,30,36);15,17H,10-14,21H2,1-9H3;7-8H,2-6H2,1H3,(H,14,15)(H,16,17)(H,18,19)/t29-,34-,36-;24-;15?,17-;7-,8-/m0000/s1
InChIKeyMTCVOHKOBDKZDS-HXPXAULLSA-N
XLogP13.06
TPSA571.48 Ų
H-Bond Donors9
H-Bond Acceptors33
Rotatable Bonds48
Heavy Atoms147
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002135.80
LogP ≤ 513.06
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1033

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ester_of_HOBT', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze benzotriazol-1-yl 4-[[(6S)-2-(hydroxymethyl)-4-oxo-3,6,7,8-tetrahydrocyclopenta[g]quinazolin-6-yl]-prop-2-ynylamino]benzoate;(3S,8S)-5-oxononane-1,3,8-tricarboxylic acid;tris(trimethylsilyl) (3S,8S)-8-amino-5-oxooctane-1,3,8-tricarboxylate;tris(trimethylsilyl) (3S,8S)-8-[[4-[[(6S)-2-(hydroxymethyl)-4-oxo-3,6,7,8-tetrahydrocyclopenta[g]quinazolin-6-yl]-prop-2-ynylamino]benzoyl]amino]-5-oxooctane-1,3,8-tricarboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of benzotriazol-1-yl 4-[[(6S)-2-(hydroxymethyl)-4-oxo-3,6,7,8-tetrahydrocyclopenta[g]quinazolin-6-yl]-prop-2-ynylamino]benzoate;(3S,8S)-5-oxononane-1,3,8-tricarboxylic acid;tris(trimethylsilyl) (3S,8S)-8-amino-5-oxooctane-1,3,8-tricarboxylate;tris(trimethylsilyl) (3S,8S)-8-[[4-[[(6S)-2-(hydroxymethyl)-4-oxo-3,6,7,8-tetrahydrocyclopenta[g]quinazolin-6-yl]-prop-2-ynylamino]benzoyl]amino]-5-oxooctane-1,3,8-tricarboxylate?
The IUPAC name of benzotriazol-1-yl 4-[[(6S)-2-(hydroxymethyl)-4-oxo-3,6,7,8-tetrahydrocyclopenta[g]quinazolin-6-yl]-prop-2-ynylamino]benzoate;(3S,8S)-5-oxononane-1,3,8-tricarboxylic acid;tris(trimethylsilyl) (3S,8S)-8-amino-5-oxooctane-1,3,8-tricarboxylate;tris(trimethylsilyl) (3S,8S)-8-[[4-[[(6S)-2-(hydroxymethyl)-4-oxo-3,6,7,8-tetrahydrocyclopenta[g]quinazolin-6-yl]-prop-2-ynylamino]benzoyl]amino]-5-oxooctane-1,3,8-tricarboxylate (CID 159663600) is benzotriazol-1-yl 4-[[(6S)-2-(hydroxymethyl)-4-oxo-3,6,7,8-tetrahydrocyclopenta[g]quinazolin-6-yl]-prop-2-ynylamino]benzoate;(3S,8S)-5-oxononane-1,3,8-tricarboxylic acid;tris(trimethylsilyl) (3S,8S)-8-amino-5-oxooctane-1,3,8-tricarboxylate;tris(trimethylsilyl) (3S,8S)-8-[[4-[[(6S)-2-(hydroxymethyl)-4-oxo-3,6,7,8-tetrahydrocyclopenta[g]quinazolin-6-yl]-prop-2-ynylamino]benzoyl]amino]-5-oxooctane-1,3,8-tricarboxylate.
What is the SMILES notation for benzotriazol-1-yl 4-[[(6S)-2-(hydroxymethyl)-4-oxo-3,6,7,8-tetrahydrocyclopenta[g]quinazolin-6-yl]-prop-2-ynylamino]benzoate;(3S,8S)-5-oxononane-1,3,8-tricarboxylic acid;tris(trimethylsilyl) (3S,8S)-8-amino-5-oxooctane-1,3,8-tricarboxylate;tris(trimethylsilyl) (3S,8S)-8-[[4-[[(6S)-2-(hydroxymethyl)-4-oxo-3,6,7,8-tetrahydrocyclopenta[g]quinazolin-6-yl]-prop-2-ynylamino]benzoyl]amino]-5-oxooctane-1,3,8-tricarboxylate?
The canonical SMILES for benzotriazol-1-yl 4-[[(6S)-2-(hydroxymethyl)-4-oxo-3,6,7,8-tetrahydrocyclopenta[g]quinazolin-6-yl]-prop-2-ynylamino]benzoate;(3S,8S)-5-oxononane-1,3,8-tricarboxylic acid;tris(trimethylsilyl) (3S,8S)-8-amino-5-oxooctane-1,3,8-tricarboxylate;tris(trimethylsilyl) (3S,8S)-8-[[4-[[(6S)-2-(hydroxymethyl)-4-oxo-3,6,7,8-tetrahydrocyclopenta[g]quinazolin-6-yl]-prop-2-ynylamino]benzoyl]amino]-5-oxooctane-1,3,8-tricarboxylate is C#CCN(c1ccc(C(=O)N[C@@H](CCC(=O)C[C@H](CCC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)cc1)[C@H]1CCc2cc3nc(CO)[nH]c(=O)c3cc21.C#CCN(c1ccc(C(=O)On2nnc3ccccc32)cc1)[C@H]1CCc2cc3nc(CO)[nH]c(=O)c3cc21.C[C@@H](CCC(=O)C[C@H](CCC(=O)O)C(=O)O)C(=O)O.C[Si](C)(C)OC(=O)CCC(CC(=O)CC[C@H](N)C(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C.
What is the InChIKey of benzotriazol-1-yl 4-[[(6S)-2-(hydroxymethyl)-4-oxo-3,6,7,8-tetrahydrocyclopenta[g]quinazolin-6-yl]-prop-2-ynylamino]benzoate;(3S,8S)-5-oxononane-1,3,8-tricarboxylic acid;tris(trimethylsilyl) (3S,8S)-8-amino-5-oxooctane-1,3,8-tricarboxylate;tris(trimethylsilyl) (3S,8S)-8-[[4-[[(6S)-2-(hydroxymethyl)-4-oxo-3,6,7,8-tetrahydrocyclopenta[g]quinazolin-6-yl]-prop-2-ynylamino]benzoyl]amino]-5-oxooctane-1,3,8-tricarboxylate?
The InChIKey is MTCVOHKOBDKZDS-HXPXAULLSA-N. The full InChI is InChI=1S/C42H58N4O10Si3.C28H22N6O4.C20H41NO7Si3.C12H18O7/c1-11-22-46(36-20-14-28-24-35-33(25-32(28)36)40(51)45-37(26-47)43-35)30-16-12-27(13-17-30)39(50)44-34(42(53)56-59(8,9)10)19-18-31(48)23-29(41(52)55-58(5,6)7)15-21-38(49)54-57(2,3)4;1-2-13-33(24-12-9-18-14-23-21(15-20(18)24)27(36)30-26(16-35)29-23)19-10-7-17(8-11-19)28(37)38-34-25-6-4-3-5-22(25)31-32-34;1-29(2,3)26-18(23)13-10-15(19(24)27-30(4,5)6)14-16(22)11-12-17(21)20(25)28-31(7,8)9;1-7(11(16)17)2-4-9(13)6-8(12(18)19)3-5-10(14)15/h1,12-13,16-17,24-25,29,34,36,47H,14-15,18-23,26H2,2-10H3,(H,44,50)(H,43,45,51);1,3-8,10-11,14-15,24,35H,9,12-13,16H2,(H,29,30,36);15,17H,10-14,21H2,1-9H3;7-8H,2-6H2,1H3,(H,14,15)(H,16,17)(H,18,19)/t29-,34-,36-;24-;15?,17-;7-,8-/m0000/s1.
What are the key properties of benzotriazol-1-yl 4-[[(6S)-2-(hydroxymethyl)-4-oxo-3,6,7,8-tetrahydrocyclopenta[g]quinazolin-6-yl]-prop-2-ynylamino]benzoate;(3S,8S)-5-oxononane-1,3,8-tricarboxylic acid;tris(trimethylsilyl) (3S,8S)-8-amino-5-oxooctane-1,3,8-tricarboxylate;tris(trimethylsilyl) (3S,8S)-8-[[4-[[(6S)-2-(hydroxymethyl)-4-oxo-3,6,7,8-tetrahydrocyclopenta[g]quinazolin-6-yl]-prop-2-ynylamino]benzoyl]amino]-5-oxooctane-1,3,8-tricarboxylate?
benzotriazol-1-yl 4-[[(6S)-2-(hydroxymethyl)-4-oxo-3,6,7,8-tetrahydrocyclopenta[g]quinazolin-6-yl]-prop-2-ynylamino]benzoate;(3S,8S)-5-oxononane-1,3,8-tricarboxylic acid;tris(trimethylsilyl) (3S,8S)-8-amino-5-oxooctane-1,3,8-tricarboxylate;tris(trimethylsilyl) (3S,8S)-8-[[4-[[(6S)-2-(hydroxymethyl)-4-oxo-3,6,7,8-tetrahydrocyclopenta[g]quinazolin-6-yl]-prop-2-ynylamino]benzoyl]amino]-5-oxooctane-1,3,8-tricarboxylate has a molecular weight of 2135.80 g/mol, XLogP of 13.06, 48 rotatable bonds, 9 hydrogen bond donors, and 33 hydrogen bond acceptors.
Where does this data come from?
All data for benzotriazol-1-yl 4-[[(6S)-2-(hydroxymethyl)-4-oxo-3,6,7,8-tetrahydrocyclopenta[g]quinazolin-6-yl]-prop-2-ynylamino]benzoate;(3S,8S)-5-oxononane-1,3,8-tricarboxylic acid;tris(trimethylsilyl) (3S,8S)-8-amino-5-oxooctane-1,3,8-tricarboxylate;tris(trimethylsilyl) (3S,8S)-8-[[4-[[(6S)-2-(hydroxymethyl)-4-oxo-3,6,7,8-tetrahydrocyclopenta[g]quinazolin-6-yl]-prop-2-ynylamino]benzoyl]amino]-5-oxooctane-1,3,8-tricarboxylate is sourced from PubChem (CID 159663600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).