(3R)-3-acetamido-4-[[3-carboxy-1-[[(1S)-1-carboxy-2-[2-[[[(1R,9R,10S,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]ethyl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid;(3R)-3-[[(4S)-4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]pentanoyl]amino]-4-[[(2S)-5-(diaminomethylideneamino)pentan-2-yl]amino]-4-oxobutanoic acid

C88H117N21O24S2 — CID 158589836

About (3R)-3-acetamido-4-[[3-carboxy-1-[[(1S)-1-carboxy-2-[2-[[[(1R,9R,10S,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]ethyl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid;(3R)-3-[[(4S)-4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]pentanoyl]amino]-4-[[(2S)-5-(diaminomethylideneamino)pentan-2-yl]amino]-4-oxobutanoic acid

(3R)-3-acetamido-4-[[3-carboxy-1-[[(1S)-1-carboxy-2-[2-[[[(1R,9R,10S,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]ethyl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid;(3R)-3-[[(4S)-4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]pentanoyl]amino]-4-[[(2S)-5-(diaminomethylideneamino)pentan-2-yl]amino]-4-oxobutanoic acid (PubChem CID 158589836) has the molecular formula C88H117N21O24S2 and a molecular weight of 1917.16 g/mol. Its IUPAC name is (3R)-3-acetamido-4-[[3-carboxy-1-[[(1S)-1-carboxy-2-[2-[[[(1R,9R,10S,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]ethyl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid;(3R)-3-[[(4S)-4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]pentanoyl]amino]-4-[[(2S)-5-(diaminomethylideneamino)pentan-2-yl]amino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: (3R)-3-acetamido-4-[[3-carboxy-1-[[(1S)-1-carboxy-2-[2-[[[(1R,9R,10S,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]ethyl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid;(3R)-3-[[(4S)-4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]pentanoyl]amino]-4-[[(2S)-5-(diaminomethylideneamino)pentan-2-yl]amino]-4-oxobutanoic acid
• PubChem CID: 158589836
• Molecular Formula: C88H117N21O24S2
• Molecular Weight: 1917.16 g/mol
• Exact Mass: 1915.80
• IUPAC Name: (3R)-3-acetamido-4-[[3-carboxy-1-[[(1S)-1-carboxy-2-[2-[[[(1R,9R,10S,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]ethyl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid;(3R)-3-[[(4S)-4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]pentanoyl]amino]-4-[[(2S)-5-(diaminomethylideneamino)pentan-2-yl]amino]-4-oxobutanoic 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](NC(=O)C(CC(=O)O)NC(=O)[C@@H](CC(=O)O)NC(C)=O)C(=O)O)[C@H](O)[C@]5(CC)C=CCN6CC[C@]43[C@@H]65)C2)C1.C[C@@H](CCC(=O)N[C@H](CC(=O)O)C(=O)N[C@@H](C)CCCN=C(N)N)NC(=O)c1ccc(NCc2cnc3nc(N)[nH]c(=O)c3n2)cc1
• InChI: InChI=1S/C59H77N9O18S2.C29H40N12O6/c1-7-55(82)26-32-27-58(53(80)85-6,45-34(14-18-67(28-32)30-55)33-12-9-10-13-37(33)61-45)36-22-35-41(25-42(36)84-5)66(4)50-57(35)16-19-68-17-11-15-56(8-2,49(57)68)51(78)59(50,83)52(79)64-65-54(81)86-20-21-87-88-29-40(48(76)77)63-47(75)39(24-44(72)73)62-46(74)38(23-43(70)71)60-31(3)69;1-15(4-3-11-33-28(30)31)37-26(46)20(12-22(43)44)39-21(42)10-5-16(2)36-25(45)17-6-8-18(9-7-17)34-13-19-14-35-24-23(38-19)27(47)41-29(32)40-24/h9-13,15,22,25,32,38-40,49-51,61,78,82-83H,7-8,14,16-21,23-24,26-30H2,1-6H3,(H,60,69)(H,62,74)(H,63,75)(H,64,79)(H,65,81)(H,70,71)(H,72,73)(H,76,77);6-9,14-16,20,34H,3-5,10-13H2,1-2H3,(H,36,45)(H,37,46)(H,39,42)(H,43,44)(H4,30,31,33)(H3,32,35,40,41,47)/t32-,38-,39?,40-,49+,50-,51-,55+,56-,57-,58+,59+;15-,16-,20+/m10/s1
• InChIKey: HUHQCPFWYFPAQP-BWTSTXKASA-N
• XLogP: 0.22
• TPSA: 686.94 Ų
• H-Bond Donors: 21
• H-Bond Acceptors: 31
• Rotatable Bonds: 39
• Heavy Atoms: 135
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1917.16
LogP ≤ 5	0.22
H-Bond Donors ≤ 5	21
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': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3R)-3-acetamido-4-[[3-carboxy-1-[[(1S)-1-carboxy-2-[2-[[[(1R,9R,10S,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]ethyl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid;(3R)-3-[[(4S)-4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]pentanoyl]amino]-4-[[(2S)-5-(diaminomethylideneamino)pentan-2-yl]amino]-4-oxobutanoic acid?

The IUPAC name of (3R)-3-acetamido-4-[[3-carboxy-1-[[(1S)-1-carboxy-2-[2-[[[(1R,9R,10S,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]ethyl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid;(3R)-3-[[(4S)-4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]pentanoyl]amino]-4-[[(2S)-5-(diaminomethylideneamino)pentan-2-yl]amino]-4-oxobutanoic acid (CID 158589836) is (3R)-3-acetamido-4-[[3-carboxy-1-[[(1S)-1-carboxy-2-[2-[[[(1R,9R,10S,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]ethyl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid;(3R)-3-[[(4S)-4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]pentanoyl]amino]-4-[[(2S)-5-(diaminomethylideneamino)pentan-2-yl]amino]-4-oxobutanoic acid.

What is the SMILES notation for (3R)-3-acetamido-4-[[3-carboxy-1-[[(1S)-1-carboxy-2-[2-[[[(1R,9R,10S,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]ethyl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid;(3R)-3-[[(4S)-4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]pentanoyl]amino]-4-[[(2S)-5-(diaminomethylideneamino)pentan-2-yl]amino]-4-oxobutanoic acid?

The canonical SMILES for (3R)-3-acetamido-4-[[3-carboxy-1-[[(1S)-1-carboxy-2-[2-[[[(1R,9R,10S,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]ethyl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid;(3R)-3-[[(4S)-4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]pentanoyl]amino]-4-[[(2S)-5-(diaminomethylideneamino)pentan-2-yl]amino]-4-oxobutanoic 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](NC(=O)C(CC(=O)O)NC(=O)[C@@H](CC(=O)O)NC(C)=O)C(=O)O)[C@H](O)[C@]5(CC)C=CCN6CC[C@]43[C@@H]65)C2)C1.C[C@@H](CCC(=O)N[C@H](CC(=O)O)C(=O)N[C@@H](C)CCCN=C(N)N)NC(=O)c1ccc(NCc2cnc3nc(N)[nH]c(=O)c3n2)cc1.

What is the InChIKey of (3R)-3-acetamido-4-[[3-carboxy-1-[[(1S)-1-carboxy-2-[2-[[[(1R,9R,10S,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]ethyl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid;(3R)-3-[[(4S)-4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]pentanoyl]amino]-4-[[(2S)-5-(diaminomethylideneamino)pentan-2-yl]amino]-4-oxobutanoic acid?

The InChIKey is HUHQCPFWYFPAQP-BWTSTXKASA-N. The full InChI is InChI=1S/C59H77N9O18S2.C29H40N12O6/c1-7-55(82)26-32-27-58(53(80)85-6,45-34(14-18-67(28-32)30-55)33-12-9-10-13-37(33)61-45)36-22-35-41(25-42(36)84-5)66(4)50-57(35)16-19-68-17-11-15-56(8-2,49(57)68)51(78)59(50,83)52(79)64-65-54(81)86-20-21-87-88-29-40(48(76)77)63-47(75)39(24-44(72)73)62-46(74)38(23-43(70)71)60-31(3)69;1-15(4-3-11-33-28(30)31)37-26(46)20(12-22(43)44)39-21(42)10-5-16(2)36-25(45)17-6-8-18(9-7-17)34-13-19-14-35-24-23(38-19)27(47)41-29(32)40-24/h9-13,15,22,25,32,38-40,49-51,61,78,82-83H,7-8,14,16-21,23-24,26-30H2,1-6H3,(H,60,69)(H,62,74)(H,63,75)(H,64,79)(H,65,81)(H,70,71)(H,72,73)(H,76,77);6-9,14-16,20,34H,3-5,10-13H2,1-2H3,(H,36,45)(H,37,46)(H,39,42)(H,43,44)(H4,30,31,33)(H3,32,35,40,41,47)/t32-,38-,39?,40-,49+,50-,51-,55+,56-,57-,58+,59+;15-,16-,20+/m10/s1.

What are the key properties of (3R)-3-acetamido-4-[[3-carboxy-1-[[(1S)-1-carboxy-2-[2-[[[(1R,9R,10S,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]ethyl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid;(3R)-3-[[(4S)-4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]pentanoyl]amino]-4-[[(2S)-5-(diaminomethylideneamino)pentan-2-yl]amino]-4-oxobutanoic acid?

(3R)-3-acetamido-4-[[3-carboxy-1-[[(1S)-1-carboxy-2-[2-[[[(1R,9R,10S,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]ethyl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid;(3R)-3-[[(4S)-4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]pentanoyl]amino]-4-[[(2S)-5-(diaminomethylideneamino)pentan-2-yl]amino]-4-oxobutanoic acid has a molecular weight of 1917.16 g/mol, XLogP of 0.22, 39 rotatable bonds, 21 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-3-acetamido-4-[[3-carboxy-1-[[(1S)-1-carboxy-2-[2-[[[(1R,9R,10S,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]ethyl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid;(3R)-3-[[(4S)-4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]pentanoyl]amino]-4-[[(2S)-5-(diaminomethylideneamino)pentan-2-yl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 158589836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).