(2R)-2-[2-[4-[2-(2-amino-4-hydroxypteridin-6-yl)ethyl]phenyl]-2-oxoethyl]-5-[[(2S,5R)-6-[[(2S,5R)-5-carboxy-6-[2-[[[(1R,9R,10S,11R,19S)-13-ethyl-4-[(2R,5S)-5-ethyl-5-hydroxy-2-methyl-9,19-diazatetracyclo[10.7.0.04,9.013,18]nonadeca-1(12),13,15,17-tetraen-2-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]-3-oxo-1-[1-(2-sulfooxyethyl)triazol-4-yl]hexan-2-yl]amino]-5-methyl-3,6-dioxo-1-[1-(2-sulfooxyethyl)triazol-4-yl]hexan-2-yl]amino]-5-oxopentanoic acid

C88H111N19O25S4 — CID 161483494

About (2R)-2-[2-[4-[2-(2-amino-4-hydroxypteridin-6-yl)ethyl]phenyl]-2-oxoethyl]-5-[[(2S,5R)-6-[[(2S,5R)-5-carboxy-6-[2-[[[(1R,9R,10S,11R,19S)-13-ethyl-4-[(2R,5S)-5-ethyl-5-hydroxy-2-methyl-9,19-diazatetracyclo[10.7.0.04,9.013,18]nonadeca-1(12),13,15,17-tetraen-2-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]-3-oxo-1-[1-(2-sulfooxyethyl)triazol-4-yl]hexan-2-yl]amino]-5-methyl-3,6-dioxo-1-[1-(2-sulfooxyethyl)triazol-4-yl]hexan-2-yl]amino]-5-oxopentanoic acid

(2R)-2-[2-[4-[2-(2-amino-4-hydroxypteridin-6-yl)ethyl]phenyl]-2-oxoethyl]-5-[[(2S,5R)-6-[[(2S,5R)-5-carboxy-6-[2-[[[(1R,9R,10S,11R,19S)-13-ethyl-4-[(2R,5S)-5-ethyl-5-hydroxy-2-methyl-9,19-diazatetracyclo[10.7.0.04,9.013,18]nonadeca-1(12),13,15,17-tetraen-2-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]-3-oxo-1-[1-(2-sulfooxyethyl)triazol-4-yl]hexan-2-yl]amino]-5-methyl-3,6-dioxo-1-[1-(2-sulfooxyethyl)triazol-4-yl]hexan-2-yl]amino]-5-oxopentanoic acid (PubChem CID 161483494) has the molecular formula C88H111N19O25S4 and a molecular weight of 1963.23 g/mol. Its IUPAC name is (2R)-2-[2-[4-[2-(2-amino-4-hydroxypteridin-6-yl)ethyl]phenyl]-2-oxoethyl]-5-[[(2S,5R)-6-[[(2S,5R)-5-carboxy-6-[2-[[[(1R,9R,10S,11R,19S)-13-ethyl-4-[(2R,5S)-5-ethyl-5-hydroxy-2-methyl-9,19-diazatetracyclo[10.7.0.04,9.013,18]nonadeca-1(12),13,15,17-tetraen-2-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]-3-oxo-1-[1-(2-sulfooxyethyl)triazol-4-yl]hexan-2-yl]amino]-5-methyl-3,6-dioxo-1-[1-(2-sulfooxyethyl)triazol-4-yl]hexan-2-yl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: (2R)-2-[2-[4-[2-(2-amino-4-hydroxypteridin-6-yl)ethyl]phenyl]-2-oxoethyl]-5-[[(2S,5R)-6-[[(2S,5R)-5-carboxy-6-[2-[[[(1R,9R,10S,11R,19S)-13-ethyl-4-[(2R,5S)-5-ethyl-5-hydroxy-2-methyl-9,19-diazatetracyclo[10.7.0.04,9.013,18]nonadeca-1(12),13,15,17-tetraen-2-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]-3-oxo-1-[1-(2-sulfooxyethyl)triazol-4-yl]hexan-2-yl]amino]-5-methyl-3,6-dioxo-1-[1-(2-sulfooxyethyl)triazol-4-yl]hexan-2-yl]amino]-5-oxopentanoic acid
• PubChem CID: 161483494
• Molecular Formula: C88H111N19O25S4
• Molecular Weight: 1963.23 g/mol
• Exact Mass: 1961.69
• IUPAC Name: (2R)-2-[2-[4-[2-(2-amino-4-hydroxypteridin-6-yl)ethyl]phenyl]-2-oxoethyl]-5-[[(2S,5R)-6-[[(2S,5R)-5-carboxy-6-[2-[[[(1R,9R,10S,11R,19S)-13-ethyl-4-[(2R,5S)-5-ethyl-5-hydroxy-2-methyl-9,19-diazatetracyclo[10.7.0.04,9.013,18]nonadeca-1(12),13,15,17-tetraen-2-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]-3-oxo-1-[1-(2-sulfooxyethyl)triazol-4-yl]hexan-2-yl]amino]-5-methyl-3,6-dioxo-1-[1-(2-sulfooxyethyl)triazol-4-yl]hexan-2-yl]amino]-5-oxopentanoic acid
• SMILES: CCC1=CCN2CC[C@]34c5cc([C@@]6(C)CC7N(CCC[C@@]7(O)CC)CCc7c6[nH]c6ccccc76)c(OC)cc5N(C)[C@H]3[C@@](O)(C(=O)NNC(=O)OCCSSC[C@H](CC(=O)[C@H](Cc3cn(CCOS(=O)(=O)O)nn3)NC(=O)[C@H](C)CC(=O)[C@H](Cc3cn(CCOS(=O)(=O)O)nn3)NC(=O)CCC(CC(=O)c3ccc(CCc5cnc6nc(N)nc(O)c6n5)cc3)C(=O)O)C(=O)O)[C@H](O)C1[C@H]24
• InChI: InChI=1S/C88H111N19O25S4/c1-7-50-22-27-105-29-25-87-59-41-60(85(4)43-69-86(121,8-2)24-11-26-104(69)28-23-58-57-12-9-10-13-61(57)93-73(58)85)68(129-6)42-64(59)103(5)81(87)88(122,75(112)71(50)74(87)105)82(119)99-100-84(120)130-34-35-133-134-47-53(80(117)118)38-67(110)63(40-56-46-107(102-98-56)31-33-132-136(126,127)128)94-77(113)48(3)36-66(109)62(39-55-45-106(101-97-55)30-32-131-135(123,124)125)92-70(111)21-19-52(79(115)116)37-65(108)51-17-14-49(15-18-51)16-20-54-44-90-76-72(91-54)78(114)96-83(89)95-76/h9-10,12-15,17-18,22,41-42,44-46,48,52-53,62-63,69,71,74-75,81,93,112,121-122H,7-8,11,16,19-21,23-40,43,47H2,1-6H3,(H,92,111)(H,94,113)(H,99,119)(H,100,120)(H,115,116)(H,117,118)(H,123,124,125)(H,126,127,128)(H3,89,90,95,96,114)/t48-,52?,53+,62+,63+,69?,71?,74+,75-,81-,85-,86+,87-,88-/m1/s1
• InChIKey: GONWLMNWGSNEOH-QZEAKJLCSA-N
• XLogP: 3.47
• TPSA: 633.30 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 37
• Rotatable Bonds: 43
• Heavy Atoms: 136
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1963.23
LogP ≤ 5	3.47
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	37

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[2-[4-[2-(2-amino-4-hydroxypteridin-6-yl)ethyl]phenyl]-2-oxoethyl]-5-[[(2S,5R)-6-[[(2S,5R)-5-carboxy-6-[2-[[[(1R,9R,10S,11R,19S)-13-ethyl-4-[(2R,5S)-5-ethyl-5-hydroxy-2-methyl-9,19-diazatetracyclo[10.7.0.04,9.013,18]nonadeca-1(12),13,15,17-tetraen-2-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]-3-oxo-1-[1-(2-sulfooxyethyl)triazol-4-yl]hexan-2-yl]amino]-5-methyl-3,6-dioxo-1-[1-(2-sulfooxyethyl)triazol-4-yl]hexan-2-yl]amino]-5-oxopentanoic acid?

The IUPAC name of (2R)-2-[2-[4-[2-(2-amino-4-hydroxypteridin-6-yl)ethyl]phenyl]-2-oxoethyl]-5-[[(2S,5R)-6-[[(2S,5R)-5-carboxy-6-[2-[[[(1R,9R,10S,11R,19S)-13-ethyl-4-[(2R,5S)-5-ethyl-5-hydroxy-2-methyl-9,19-diazatetracyclo[10.7.0.04,9.013,18]nonadeca-1(12),13,15,17-tetraen-2-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]-3-oxo-1-[1-(2-sulfooxyethyl)triazol-4-yl]hexan-2-yl]amino]-5-methyl-3,6-dioxo-1-[1-(2-sulfooxyethyl)triazol-4-yl]hexan-2-yl]amino]-5-oxopentanoic acid (CID 161483494) is (2R)-2-[2-[4-[2-(2-amino-4-hydroxypteridin-6-yl)ethyl]phenyl]-2-oxoethyl]-5-[[(2S,5R)-6-[[(2S,5R)-5-carboxy-6-[2-[[[(1R,9R,10S,11R,19S)-13-ethyl-4-[(2R,5S)-5-ethyl-5-hydroxy-2-methyl-9,19-diazatetracyclo[10.7.0.04,9.013,18]nonadeca-1(12),13,15,17-tetraen-2-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]-3-oxo-1-[1-(2-sulfooxyethyl)triazol-4-yl]hexan-2-yl]amino]-5-methyl-3,6-dioxo-1-[1-(2-sulfooxyethyl)triazol-4-yl]hexan-2-yl]amino]-5-oxopentanoic acid.

What is the SMILES notation for (2R)-2-[2-[4-[2-(2-amino-4-hydroxypteridin-6-yl)ethyl]phenyl]-2-oxoethyl]-5-[[(2S,5R)-6-[[(2S,5R)-5-carboxy-6-[2-[[[(1R,9R,10S,11R,19S)-13-ethyl-4-[(2R,5S)-5-ethyl-5-hydroxy-2-methyl-9,19-diazatetracyclo[10.7.0.04,9.013,18]nonadeca-1(12),13,15,17-tetraen-2-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]-3-oxo-1-[1-(2-sulfooxyethyl)triazol-4-yl]hexan-2-yl]amino]-5-methyl-3,6-dioxo-1-[1-(2-sulfooxyethyl)triazol-4-yl]hexan-2-yl]amino]-5-oxopentanoic acid?

The canonical SMILES for (2R)-2-[2-[4-[2-(2-amino-4-hydroxypteridin-6-yl)ethyl]phenyl]-2-oxoethyl]-5-[[(2S,5R)-6-[[(2S,5R)-5-carboxy-6-[2-[[[(1R,9R,10S,11R,19S)-13-ethyl-4-[(2R,5S)-5-ethyl-5-hydroxy-2-methyl-9,19-diazatetracyclo[10.7.0.04,9.013,18]nonadeca-1(12),13,15,17-tetraen-2-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]-3-oxo-1-[1-(2-sulfooxyethyl)triazol-4-yl]hexan-2-yl]amino]-5-methyl-3,6-dioxo-1-[1-(2-sulfooxyethyl)triazol-4-yl]hexan-2-yl]amino]-5-oxopentanoic acid is CCC1=CCN2CC[C@]34c5cc([C@@]6(C)CC7N(CCC[C@@]7(O)CC)CCc7c6[nH]c6ccccc76)c(OC)cc5N(C)[C@H]3[C@@](O)(C(=O)NNC(=O)OCCSSC[C@H](CC(=O)[C@H](Cc3cn(CCOS(=O)(=O)O)nn3)NC(=O)[C@H](C)CC(=O)[C@H](Cc3cn(CCOS(=O)(=O)O)nn3)NC(=O)CCC(CC(=O)c3ccc(CCc5cnc6nc(N)nc(O)c6n5)cc3)C(=O)O)C(=O)O)[C@H](O)C1[C@H]24.

What is the InChIKey of (2R)-2-[2-[4-[2-(2-amino-4-hydroxypteridin-6-yl)ethyl]phenyl]-2-oxoethyl]-5-[[(2S,5R)-6-[[(2S,5R)-5-carboxy-6-[2-[[[(1R,9R,10S,11R,19S)-13-ethyl-4-[(2R,5S)-5-ethyl-5-hydroxy-2-methyl-9,19-diazatetracyclo[10.7.0.04,9.013,18]nonadeca-1(12),13,15,17-tetraen-2-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]-3-oxo-1-[1-(2-sulfooxyethyl)triazol-4-yl]hexan-2-yl]amino]-5-methyl-3,6-dioxo-1-[1-(2-sulfooxyethyl)triazol-4-yl]hexan-2-yl]amino]-5-oxopentanoic acid?

The InChIKey is GONWLMNWGSNEOH-QZEAKJLCSA-N. The full InChI is InChI=1S/C88H111N19O25S4/c1-7-50-22-27-105-29-25-87-59-41-60(85(4)43-69-86(121,8-2)24-11-26-104(69)28-23-58-57-12-9-10-13-61(57)93-73(58)85)68(129-6)42-64(59)103(5)81(87)88(122,75(112)71(50)74(87)105)82(119)99-100-84(120)130-34-35-133-134-47-53(80(117)118)38-67(110)63(40-56-46-107(102-98-56)31-33-132-136(126,127)128)94-77(113)48(3)36-66(109)62(39-55-45-106(101-97-55)30-32-131-135(123,124)125)92-70(111)21-19-52(79(115)116)37-65(108)51-17-14-49(15-18-51)16-20-54-44-90-76-72(91-54)78(114)96-83(89)95-76/h9-10,12-15,17-18,22,41-42,44-46,48,52-53,62-63,69,71,74-75,81,93,112,121-122H,7-8,11,16,19-21,23-40,43,47H2,1-6H3,(H,92,111)(H,94,113)(H,99,119)(H,100,120)(H,115,116)(H,117,118)(H,123,124,125)(H,126,127,128)(H3,89,90,95,96,114)/t48-,52?,53+,62+,63+,69?,71?,74+,75-,81-,85-,86+,87-,88-/m1/s1.

What are the key properties of (2R)-2-[2-[4-[2-(2-amino-4-hydroxypteridin-6-yl)ethyl]phenyl]-2-oxoethyl]-5-[[(2S,5R)-6-[[(2S,5R)-5-carboxy-6-[2-[[[(1R,9R,10S,11R,19S)-13-ethyl-4-[(2R,5S)-5-ethyl-5-hydroxy-2-methyl-9,19-diazatetracyclo[10.7.0.04,9.013,18]nonadeca-1(12),13,15,17-tetraen-2-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]-3-oxo-1-[1-(2-sulfooxyethyl)triazol-4-yl]hexan-2-yl]amino]-5-methyl-3,6-dioxo-1-[1-(2-sulfooxyethyl)triazol-4-yl]hexan-2-yl]amino]-5-oxopentanoic acid?

(2R)-2-[2-[4-[2-(2-amino-4-hydroxypteridin-6-yl)ethyl]phenyl]-2-oxoethyl]-5-[[(2S,5R)-6-[[(2S,5R)-5-carboxy-6-[2-[[[(1R,9R,10S,11R,19S)-13-ethyl-4-[(2R,5S)-5-ethyl-5-hydroxy-2-methyl-9,19-diazatetracyclo[10.7.0.04,9.013,18]nonadeca-1(12),13,15,17-tetraen-2-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]-3-oxo-1-[1-(2-sulfooxyethyl)triazol-4-yl]hexan-2-yl]amino]-5-methyl-3,6-dioxo-1-[1-(2-sulfooxyethyl)triazol-4-yl]hexan-2-yl]amino]-5-oxopentanoic acid has a molecular weight of 1963.23 g/mol, XLogP of 3.47, 43 rotatable bonds, 14 hydrogen bond donors, and 37 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[2-[4-[2-(2-amino-4-hydroxypteridin-6-yl)ethyl]phenyl]-2-oxoethyl]-5-[[(2S,5R)-6-[[(2S,5R)-5-carboxy-6-[2-[[[(1R,9R,10S,11R,19S)-13-ethyl-4-[(2R,5S)-5-ethyl-5-hydroxy-2-methyl-9,19-diazatetracyclo[10.7.0.04,9.013,18]nonadeca-1(12),13,15,17-tetraen-2-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]-3-oxo-1-[1-(2-sulfooxyethyl)triazol-4-yl]hexan-2-yl]amino]-5-methyl-3,6-dioxo-1-[1-(2-sulfooxyethyl)triazol-4-yl]hexan-2-yl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 161483494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).