(2S)-2-[[4-[(2-amino-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]benzoyl]amino]-5-[2-[[(5R,6R,9R)-10-[2-[3-[2-[[[(1R,9R,10R,11R,12R,19R)-12-ethyl-4-[(13S,17S)-17-ethyl-13-(formyloxymethyl)-17-hydroxy-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraen-13-yl]-10,11-dihydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraene-10-carbonyl]amino]carbamoyloxy]ethyldisulfanyl]propanoylamino]ethylamino]-5,6,9-trimethyl-3,7,10-trioxodecyl]disulfanyl]ethoxy]-5-oxopentanoic acid

C90H115N13O19S4 — CID 160887962

About (2S)-2-[[4-[(2-amino-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]benzoyl]amino]-5-[2-[[(5R,6R,9R)-10-[2-[3-[2-[[[(1R,9R,10R,11R,12R,19R)-12-ethyl-4-[(13S,17S)-17-ethyl-13-(formyloxymethyl)-17-hydroxy-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraen-13-yl]-10,11-dihydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraene-10-carbonyl]amino]carbamoyloxy]ethyldisulfanyl]propanoylamino]ethylamino]-5,6,9-trimethyl-3,7,10-trioxodecyl]disulfanyl]ethoxy]-5-oxopentanoic acid

(2S)-2-[[4-[(2-amino-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]benzoyl]amino]-5-[2-[[(5R,6R,9R)-10-[2-[3-[2-[[[(1R,9R,10R,11R,12R,19R)-12-ethyl-4-[(13S,17S)-17-ethyl-13-(formyloxymethyl)-17-hydroxy-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraen-13-yl]-10,11-dihydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraene-10-carbonyl]amino]carbamoyloxy]ethyldisulfanyl]propanoylamino]ethylamino]-5,6,9-trimethyl-3,7,10-trioxodecyl]disulfanyl]ethoxy]-5-oxopentanoic acid (PubChem CID 160887962) has the molecular formula C90H115N13O19S4 and a molecular weight of 1811.25 g/mol. Its IUPAC name is (2S)-2-[[4-[(2-amino-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]benzoyl]amino]-5-[2-[[(5R,6R,9R)-10-[2-[3-[2-[[[(1R,9R,10R,11R,12R,19R)-12-ethyl-4-[(13S,17S)-17-ethyl-13-(formyloxymethyl)-17-hydroxy-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraen-13-yl]-10,11-dihydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraene-10-carbonyl]amino]carbamoyloxy]ethyldisulfanyl]propanoylamino]ethylamino]-5,6,9-trimethyl-3,7,10-trioxodecyl]disulfanyl]ethoxy]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[4-[(2-amino-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]benzoyl]amino]-5-[2-[[(5R,6R,9R)-10-[2-[3-[2-[[[(1R,9R,10R,11R,12R,19R)-12-ethyl-4-[(13S,17S)-17-ethyl-13-(formyloxymethyl)-17-hydroxy-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraen-13-yl]-10,11-dihydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraene-10-carbonyl]amino]carbamoyloxy]ethyldisulfanyl]propanoylamino]ethylamino]-5,6,9-trimethyl-3,7,10-trioxodecyl]disulfanyl]ethoxy]-5-oxopentanoic acid
• PubChem CID: 160887962
• Molecular Formula: C90H115N13O19S4
• Molecular Weight: 1811.25 g/mol
• Exact Mass: 1809.73
• IUPAC Name: (2S)-2-[[4-[(2-amino-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]benzoyl]amino]-5-[2-[[(5R,6R,9R)-10-[2-[3-[2-[[[(1R,9R,10R,11R,12R,19R)-12-ethyl-4-[(13S,17S)-17-ethyl-13-(formyloxymethyl)-17-hydroxy-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraen-13-yl]-10,11-dihydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraene-10-carbonyl]amino]carbamoyloxy]ethyldisulfanyl]propanoylamino]ethylamino]-5,6,9-trimethyl-3,7,10-trioxodecyl]disulfanyl]ethoxy]-5-oxopentanoic acid
• SMILES: C#CCN(Cc1ccc2nc(N)[nH]c(=O)c2c1)c1ccc(C(=O)N[C@@H](CCC(=O)OCCSSCCC(=O)C[C@@H](C)[C@@H](C)C(=O)C[C@@H](C)C(=O)NCCNC(=O)CCSSCCOC(=O)NNC(=O)[C@]2(O)[C@H](O)[C@]3(CC)C=CCN4CC[C@@]5(c6cc([C@@]7(COC=O)CC8CN(CCc9c7[nH]c7ccccc97)C[C@](O)(CC)C8)c(OC)cc6N(C)[C@@H]25)[C@@H]43)C(=O)O)cc1
• InChI: InChI=1S/C90H115N13O19S4/c1-9-32-103(50-57-17-22-68-64(44-57)78(111)97-84(91)96-68)60-20-18-59(19-21-60)77(110)95-69(79(112)113)23-24-74(108)121-36-40-125-123-38-26-61(105)42-54(4)56(6)71(106)43-55(5)76(109)93-31-30-92-73(107)27-39-124-126-41-37-122-85(116)99-98-83(115)90(118)81-89(29-35-102-33-14-28-87(11-3,80(89)102)82(90)114)65-45-66(72(119-8)46-70(65)100(81)7)88(52-120-53-104)48-58-47-86(117,10-2)51-101(49-58)34-25-63-62-15-12-13-16-67(62)94-75(63)88/h1,12-22,28,44-46,53-56,58,69,80-82,94,114,117-118H,10-11,23-27,29-43,47-52H2,2-8H3,(H,92,107)(H,93,109)(H,95,110)(H,98,115)(H,99,116)(H,112,113)(H3,91,96,97,111)/t54-,55-,56-,58?,69+,80+,81-,82-,86+,87-,88+,89-,90-/m1/s1
• InChIKey: ZJEGNFITNOETAU-HOKUSHCTSA-N
• XLogP: 7.27
• TPSA: 449.21 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 28
• Rotatable Bonds: 42
• Heavy Atoms: 126
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1811.25
LogP ≤ 5	7.27
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-[(2-amino-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]benzoyl]amino]-5-[2-[[(5R,6R,9R)-10-[2-[3-[2-[[[(1R,9R,10R,11R,12R,19R)-12-ethyl-4-[(13S,17S)-17-ethyl-13-(formyloxymethyl)-17-hydroxy-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraen-13-yl]-10,11-dihydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraene-10-carbonyl]amino]carbamoyloxy]ethyldisulfanyl]propanoylamino]ethylamino]-5,6,9-trimethyl-3,7,10-trioxodecyl]disulfanyl]ethoxy]-5-oxopentanoic acid?

The IUPAC name of (2S)-2-[[4-[(2-amino-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]benzoyl]amino]-5-[2-[[(5R,6R,9R)-10-[2-[3-[2-[[[(1R,9R,10R,11R,12R,19R)-12-ethyl-4-[(13S,17S)-17-ethyl-13-(formyloxymethyl)-17-hydroxy-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraen-13-yl]-10,11-dihydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraene-10-carbonyl]amino]carbamoyloxy]ethyldisulfanyl]propanoylamino]ethylamino]-5,6,9-trimethyl-3,7,10-trioxodecyl]disulfanyl]ethoxy]-5-oxopentanoic acid (CID 160887962) is (2S)-2-[[4-[(2-amino-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]benzoyl]amino]-5-[2-[[(5R,6R,9R)-10-[2-[3-[2-[[[(1R,9R,10R,11R,12R,19R)-12-ethyl-4-[(13S,17S)-17-ethyl-13-(formyloxymethyl)-17-hydroxy-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraen-13-yl]-10,11-dihydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraene-10-carbonyl]amino]carbamoyloxy]ethyldisulfanyl]propanoylamino]ethylamino]-5,6,9-trimethyl-3,7,10-trioxodecyl]disulfanyl]ethoxy]-5-oxopentanoic acid.

What is the SMILES notation for (2S)-2-[[4-[(2-amino-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]benzoyl]amino]-5-[2-[[(5R,6R,9R)-10-[2-[3-[2-[[[(1R,9R,10R,11R,12R,19R)-12-ethyl-4-[(13S,17S)-17-ethyl-13-(formyloxymethyl)-17-hydroxy-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraen-13-yl]-10,11-dihydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraene-10-carbonyl]amino]carbamoyloxy]ethyldisulfanyl]propanoylamino]ethylamino]-5,6,9-trimethyl-3,7,10-trioxodecyl]disulfanyl]ethoxy]-5-oxopentanoic acid?

The canonical SMILES for (2S)-2-[[4-[(2-amino-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]benzoyl]amino]-5-[2-[[(5R,6R,9R)-10-[2-[3-[2-[[[(1R,9R,10R,11R,12R,19R)-12-ethyl-4-[(13S,17S)-17-ethyl-13-(formyloxymethyl)-17-hydroxy-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraen-13-yl]-10,11-dihydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraene-10-carbonyl]amino]carbamoyloxy]ethyldisulfanyl]propanoylamino]ethylamino]-5,6,9-trimethyl-3,7,10-trioxodecyl]disulfanyl]ethoxy]-5-oxopentanoic acid is C#CCN(Cc1ccc2nc(N)[nH]c(=O)c2c1)c1ccc(C(=O)N[C@@H](CCC(=O)OCCSSCCC(=O)C[C@@H](C)[C@@H](C)C(=O)C[C@@H](C)C(=O)NCCNC(=O)CCSSCCOC(=O)NNC(=O)[C@]2(O)[C@H](O)[C@]3(CC)C=CCN4CC[C@@]5(c6cc([C@@]7(COC=O)CC8CN(CCc9c7[nH]c7ccccc97)C[C@](O)(CC)C8)c(OC)cc6N(C)[C@@H]25)[C@@H]43)C(=O)O)cc1.

What is the InChIKey of (2S)-2-[[4-[(2-amino-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]benzoyl]amino]-5-[2-[[(5R,6R,9R)-10-[2-[3-[2-[[[(1R,9R,10R,11R,12R,19R)-12-ethyl-4-[(13S,17S)-17-ethyl-13-(formyloxymethyl)-17-hydroxy-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraen-13-yl]-10,11-dihydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraene-10-carbonyl]amino]carbamoyloxy]ethyldisulfanyl]propanoylamino]ethylamino]-5,6,9-trimethyl-3,7,10-trioxodecyl]disulfanyl]ethoxy]-5-oxopentanoic acid?

The InChIKey is ZJEGNFITNOETAU-HOKUSHCTSA-N. The full InChI is InChI=1S/C90H115N13O19S4/c1-9-32-103(50-57-17-22-68-64(44-57)78(111)97-84(91)96-68)60-20-18-59(19-21-60)77(110)95-69(79(112)113)23-24-74(108)121-36-40-125-123-38-26-61(105)42-54(4)56(6)71(106)43-55(5)76(109)93-31-30-92-73(107)27-39-124-126-41-37-122-85(116)99-98-83(115)90(118)81-89(29-35-102-33-14-28-87(11-3,80(89)102)82(90)114)65-45-66(72(119-8)46-70(65)100(81)7)88(52-120-53-104)48-58-47-86(117,10-2)51-101(49-58)34-25-63-62-15-12-13-16-67(62)94-75(63)88/h1,12-22,28,44-46,53-56,58,69,80-82,94,114,117-118H,10-11,23-27,29-43,47-52H2,2-8H3,(H,92,107)(H,93,109)(H,95,110)(H,98,115)(H,99,116)(H,112,113)(H3,91,96,97,111)/t54-,55-,56-,58?,69+,80+,81-,82-,86+,87-,88+,89-,90-/m1/s1.

What are the key properties of (2S)-2-[[4-[(2-amino-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]benzoyl]amino]-5-[2-[[(5R,6R,9R)-10-[2-[3-[2-[[[(1R,9R,10R,11R,12R,19R)-12-ethyl-4-[(13S,17S)-17-ethyl-13-(formyloxymethyl)-17-hydroxy-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraen-13-yl]-10,11-dihydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraene-10-carbonyl]amino]carbamoyloxy]ethyldisulfanyl]propanoylamino]ethylamino]-5,6,9-trimethyl-3,7,10-trioxodecyl]disulfanyl]ethoxy]-5-oxopentanoic acid?

(2S)-2-[[4-[(2-amino-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]benzoyl]amino]-5-[2-[[(5R,6R,9R)-10-[2-[3-[2-[[[(1R,9R,10R,11R,12R,19R)-12-ethyl-4-[(13S,17S)-17-ethyl-13-(formyloxymethyl)-17-hydroxy-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraen-13-yl]-10,11-dihydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraene-10-carbonyl]amino]carbamoyloxy]ethyldisulfanyl]propanoylamino]ethylamino]-5,6,9-trimethyl-3,7,10-trioxodecyl]disulfanyl]ethoxy]-5-oxopentanoic acid has a molecular weight of 1811.25 g/mol, XLogP of 7.27, 42 rotatable bonds, 12 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[4-[(2-amino-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]benzoyl]amino]-5-[2-[[(5R,6R,9R)-10-[2-[3-[2-[[[(1R,9R,10R,11R,12R,19R)-12-ethyl-4-[(13S,17S)-17-ethyl-13-(formyloxymethyl)-17-hydroxy-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraen-13-yl]-10,11-dihydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraene-10-carbonyl]amino]carbamoyloxy]ethyldisulfanyl]propanoylamino]ethylamino]-5,6,9-trimethyl-3,7,10-trioxodecyl]disulfanyl]ethoxy]-5-oxopentanoic acid is sourced from PubChem (CID 160887962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).