(2S)-5-[[(2S)-6-[[(2R)-2-amino-3-[2-[[[(1R,9R,10R,11R,12R,19R)-12-ethyl-4-[(13S,15S,17S)-17-ethyl-17-hydroxy-13-methoxycarbonyl-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]propanoyl]amino]-1-[[2-[[2-[[(2R)-6-aminohexan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-1-oxohexan-2-yl]amino]-2-[[(4S)-4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-carboxybutanoyl]amino]-5-oxopentanoic acid

C89H121N21O21S2 — CID 173489488

About (2S)-5-[[(2S)-6-[[(2R)-2-amino-3-[2-[[[(1R,9R,10R,11R,12R,19R)-12-ethyl-4-[(13S,15S,17S)-17-ethyl-17-hydroxy-13-methoxycarbonyl-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]propanoyl]amino]-1-[[2-[[2-[[(2R)-6-aminohexan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-1-oxohexan-2-yl]amino]-2-[[(4S)-4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-carboxybutanoyl]amino]-5-oxopentanoic acid

(2S)-5-[[(2S)-6-[[(2R)-2-amino-3-[2-[[[(1R,9R,10R,11R,12R,19R)-12-ethyl-4-[(13S,15S,17S)-17-ethyl-17-hydroxy-13-methoxycarbonyl-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]propanoyl]amino]-1-[[2-[[2-[[(2R)-6-aminohexan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-1-oxohexan-2-yl]amino]-2-[[(4S)-4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-carboxybutanoyl]amino]-5-oxopentanoic acid (PubChem CID 173489488) has the molecular formula C89H121N21O21S2 and a molecular weight of 1885.21 g/mol. Its IUPAC name is (2S)-5-[[(2S)-6-[[(2R)-2-amino-3-[2-[[[(1R,9R,10R,11R,12R,19R)-12-ethyl-4-[(13S,15S,17S)-17-ethyl-17-hydroxy-13-methoxycarbonyl-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]propanoyl]amino]-1-[[2-[[2-[[(2R)-6-aminohexan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-1-oxohexan-2-yl]amino]-2-[[(4S)-4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-carboxybutanoyl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: (2S)-5-[[(2S)-6-[[(2R)-2-amino-3-[2-[[[(1R,9R,10R,11R,12R,19R)-12-ethyl-4-[(13S,15S,17S)-17-ethyl-17-hydroxy-13-methoxycarbonyl-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]propanoyl]amino]-1-[[2-[[2-[[(2R)-6-aminohexan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-1-oxohexan-2-yl]amino]-2-[[(4S)-4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-carboxybutanoyl]amino]-5-oxopentanoic acid
• PubChem CID: 173489488
• Molecular Formula: C89H121N21O21S2
• Molecular Weight: 1885.21 g/mol
• Exact Mass: 1883.85
• IUPAC Name: (2S)-5-[[(2S)-6-[[(2R)-2-amino-3-[2-[[[(1R,9R,10R,11R,12R,19R)-12-ethyl-4-[(13S,15S,17S)-17-ethyl-17-hydroxy-13-methoxycarbonyl-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]propanoyl]amino]-1-[[2-[[2-[[(2R)-6-aminohexan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-1-oxohexan-2-yl]amino]-2-[[(4S)-4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-carboxybutanoyl]amino]-5-oxopentanoic acid
• SMILES: CC[C@]1(O)C[C@H]2CN(CCc3c([nH]c4ccccc34)[C@@](C(=O)OC)(c3cc4c(cc3OC)N(C)[C@H]3[C@](O)(C(=O)NNC(=O)OCCSSC[C@H](N)C(=O)NCCCC[C@H](NC(=O)CC[C@H](NC(=O)CC[C@H](NC(=O)c5ccc(NCc6cnc7nc(N)[nH]c(=O)c7n6)cc5)C(=O)O)C(=O)O)C(=O)NCC(=O)NCC(=O)N[C@H](C)CCCCN)[C@H](O)[C@]5(CC)C=CCN6CC[C@]43[C@@H]65)C2)C1
• InChI: InChI=1S/C89H121N21O21S2/c1-7-85(127)40-50-41-88(82(125)130-6,70-55(28-34-109(46-50)48-85)54-17-9-10-18-59(54)102-70)57-38-56-63(39-64(57)129-5)108(4)79-87(56)30-35-110-33-15-29-86(8-2,78(87)110)80(123)89(79,128)81(124)106-107-84(126)131-36-37-132-133-47-58(91)73(116)93-32-14-12-19-60(74(117)97-44-67(113)95-45-68(114)98-49(3)16-11-13-31-90)100-65(111)26-24-61(76(119)120)101-66(112)27-25-62(77(121)122)103-72(115)51-20-22-52(23-21-51)94-42-53-43-96-71-69(99-53)75(118)105-83(92)104-71/h9-10,15,17-18,20-23,29,38-39,43,49-50,58,60-62,78-80,94,102,123,127-128H,7-8,11-14,16,19,24-28,30-37,40-42,44-48,90-91H2,1-6H3,(H,93,116)(H,95,113)(H,97,117)(H,98,114)(H,100,111)(H,101,112)(H,103,115)(H,106,124)(H,107,126)(H,119,120)(H,121,122)(H3,92,96,104,105,118)/t49-,50-,58+,60+,61+,62+,78+,79-,80-,85+,86-,87-,88+,89-/m1/s1
• InChIKey: PCXBFIAJSXYJDM-CMOSOJCFSA-N
• XLogP: 0.58
• TPSA: 629.08 Ų
• H-Bond Donors: 20
• H-Bond Acceptors: 31
• Rotatable Bonds: 43
• Heavy Atoms: 133
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1885.21
LogP ≤ 5	0.58
H-Bond Donors ≤ 5	20
H-Bond Acceptors ≤ 10	31

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'}

Frequently Asked Questions

What is the IUPAC name of (2S)-5-[[(2S)-6-[[(2R)-2-amino-3-[2-[[[(1R,9R,10R,11R,12R,19R)-12-ethyl-4-[(13S,15S,17S)-17-ethyl-17-hydroxy-13-methoxycarbonyl-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]propanoyl]amino]-1-[[2-[[2-[[(2R)-6-aminohexan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-1-oxohexan-2-yl]amino]-2-[[(4S)-4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-carboxybutanoyl]amino]-5-oxopentanoic acid?

The IUPAC name of (2S)-5-[[(2S)-6-[[(2R)-2-amino-3-[2-[[[(1R,9R,10R,11R,12R,19R)-12-ethyl-4-[(13S,15S,17S)-17-ethyl-17-hydroxy-13-methoxycarbonyl-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]propanoyl]amino]-1-[[2-[[2-[[(2R)-6-aminohexan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-1-oxohexan-2-yl]amino]-2-[[(4S)-4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-carboxybutanoyl]amino]-5-oxopentanoic acid (CID 173489488) is (2S)-5-[[(2S)-6-[[(2R)-2-amino-3-[2-[[[(1R,9R,10R,11R,12R,19R)-12-ethyl-4-[(13S,15S,17S)-17-ethyl-17-hydroxy-13-methoxycarbonyl-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]propanoyl]amino]-1-[[2-[[2-[[(2R)-6-aminohexan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-1-oxohexan-2-yl]amino]-2-[[(4S)-4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-carboxybutanoyl]amino]-5-oxopentanoic acid.

What is the SMILES notation for (2S)-5-[[(2S)-6-[[(2R)-2-amino-3-[2-[[[(1R,9R,10R,11R,12R,19R)-12-ethyl-4-[(13S,15S,17S)-17-ethyl-17-hydroxy-13-methoxycarbonyl-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]propanoyl]amino]-1-[[2-[[2-[[(2R)-6-aminohexan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-1-oxohexan-2-yl]amino]-2-[[(4S)-4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-carboxybutanoyl]amino]-5-oxopentanoic acid?

The canonical SMILES for (2S)-5-[[(2S)-6-[[(2R)-2-amino-3-[2-[[[(1R,9R,10R,11R,12R,19R)-12-ethyl-4-[(13S,15S,17S)-17-ethyl-17-hydroxy-13-methoxycarbonyl-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]propanoyl]amino]-1-[[2-[[2-[[(2R)-6-aminohexan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-1-oxohexan-2-yl]amino]-2-[[(4S)-4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-carboxybutanoyl]amino]-5-oxopentanoic acid is CC[C@]1(O)C[C@H]2CN(CCc3c([nH]c4ccccc34)[C@@](C(=O)OC)(c3cc4c(cc3OC)N(C)[C@H]3[C@](O)(C(=O)NNC(=O)OCCSSC[C@H](N)C(=O)NCCCC[C@H](NC(=O)CC[C@H](NC(=O)CC[C@H](NC(=O)c5ccc(NCc6cnc7nc(N)[nH]c(=O)c7n6)cc5)C(=O)O)C(=O)O)C(=O)NCC(=O)NCC(=O)N[C@H](C)CCCCN)[C@H](O)[C@]5(CC)C=CCN6CC[C@]43[C@@H]65)C2)C1.

What is the InChIKey of (2S)-5-[[(2S)-6-[[(2R)-2-amino-3-[2-[[[(1R,9R,10R,11R,12R,19R)-12-ethyl-4-[(13S,15S,17S)-17-ethyl-17-hydroxy-13-methoxycarbonyl-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]propanoyl]amino]-1-[[2-[[2-[[(2R)-6-aminohexan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-1-oxohexan-2-yl]amino]-2-[[(4S)-4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-carboxybutanoyl]amino]-5-oxopentanoic acid?

The InChIKey is PCXBFIAJSXYJDM-CMOSOJCFSA-N. The full InChI is InChI=1S/C89H121N21O21S2/c1-7-85(127)40-50-41-88(82(125)130-6,70-55(28-34-109(46-50)48-85)54-17-9-10-18-59(54)102-70)57-38-56-63(39-64(57)129-5)108(4)79-87(56)30-35-110-33-15-29-86(8-2,78(87)110)80(123)89(79,128)81(124)106-107-84(126)131-36-37-132-133-47-58(91)73(116)93-32-14-12-19-60(74(117)97-44-67(113)95-45-68(114)98-49(3)16-11-13-31-90)100-65(111)26-24-61(76(119)120)101-66(112)27-25-62(77(121)122)103-72(115)51-20-22-52(23-21-51)94-42-53-43-96-71-69(99-53)75(118)105-83(92)104-71/h9-10,15,17-18,20-23,29,38-39,43,49-50,58,60-62,78-80,94,102,123,127-128H,7-8,11-14,16,19,24-28,30-37,40-42,44-48,90-91H2,1-6H3,(H,93,116)(H,95,113)(H,97,117)(H,98,114)(H,100,111)(H,101,112)(H,103,115)(H,106,124)(H,107,126)(H,119,120)(H,121,122)(H3,92,96,104,105,118)/t49-,50-,58+,60+,61+,62+,78+,79-,80-,85+,86-,87-,88+,89-/m1/s1.

What are the key properties of (2S)-5-[[(2S)-6-[[(2R)-2-amino-3-[2-[[[(1R,9R,10R,11R,12R,19R)-12-ethyl-4-[(13S,15S,17S)-17-ethyl-17-hydroxy-13-methoxycarbonyl-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]propanoyl]amino]-1-[[2-[[2-[[(2R)-6-aminohexan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-1-oxohexan-2-yl]amino]-2-[[(4S)-4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-carboxybutanoyl]amino]-5-oxopentanoic acid?

(2S)-5-[[(2S)-6-[[(2R)-2-amino-3-[2-[[[(1R,9R,10R,11R,12R,19R)-12-ethyl-4-[(13S,15S,17S)-17-ethyl-17-hydroxy-13-methoxycarbonyl-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]propanoyl]amino]-1-[[2-[[2-[[(2R)-6-aminohexan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-1-oxohexan-2-yl]amino]-2-[[(4S)-4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-carboxybutanoyl]amino]-5-oxopentanoic acid has a molecular weight of 1885.21 g/mol, XLogP of 0.58, 43 rotatable bonds, 20 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-5-[[(2S)-6-[[(2R)-2-amino-3-[2-[[[(1R,9R,10R,11R,12R,19R)-12-ethyl-4-[(13S,15S,17S)-17-ethyl-17-hydroxy-13-methoxycarbonyl-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]propanoyl]amino]-1-[[2-[[2-[[(2R)-6-aminohexan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-1-oxohexan-2-yl]amino]-2-[[(4S)-4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-carboxybutanoyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 173489488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).