(2R)-2-[[(1S)-4-[[7-[[(2S)-1-[[(2S)-1-[[(2S)-2-amino-3-[[(2S)-3-carboxy-1-[[(1R)-1-carboxy-2-[2-[[[(1S,9S,10R,11S,12S,19R)-12-ethyl-4-[(13R,16S)-16-ethyl-16-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]-3-oxopropyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-7-oxoheptyl]amino]-1-carboxy-4-oxobutyl]carbamoylamino]pentanedioic acid

C92H121N15O26S2 — CID 52944432

About (2R)-2-[[(1S)-4-[[7-[[(2S)-1-[[(2S)-1-[[(2S)-2-amino-3-[[(2S)-3-carboxy-1-[[(1R)-1-carboxy-2-[2-[[[(1S,9S,10R,11S,12S,19R)-12-ethyl-4-[(13R,16S)-16-ethyl-16-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]-3-oxopropyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-7-oxoheptyl]amino]-1-carboxy-4-oxobutyl]carbamoylamino]pentanedioic acid

(2R)-2-[[(1S)-4-[[7-[[(2S)-1-[[(2S)-1-[[(2S)-2-amino-3-[[(2S)-3-carboxy-1-[[(1R)-1-carboxy-2-[2-[[[(1S,9S,10R,11S,12S,19R)-12-ethyl-4-[(13R,16S)-16-ethyl-16-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]-3-oxopropyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-7-oxoheptyl]amino]-1-carboxy-4-oxobutyl]carbamoylamino]pentanedioic acid (PubChem CID 52944432) has the molecular formula C92H121N15O26S2 and a molecular weight of 1917.19 g/mol. Its IUPAC name is (2R)-2-[[(1S)-4-[[7-[[(2S)-1-[[(2S)-1-[[(2S)-2-amino-3-[[(2S)-3-carboxy-1-[[(1R)-1-carboxy-2-[2-[[[(1S,9S,10R,11S,12S,19R)-12-ethyl-4-[(13R,16S)-16-ethyl-16-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]-3-oxopropyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-7-oxoheptyl]amino]-1-carboxy-4-oxobutyl]carbamoylamino]pentanedioic acid.

Molecular Properties

• Compound Name: (2R)-2-[[(1S)-4-[[7-[[(2S)-1-[[(2S)-1-[[(2S)-2-amino-3-[[(2S)-3-carboxy-1-[[(1R)-1-carboxy-2-[2-[[[(1S,9S,10R,11S,12S,19R)-12-ethyl-4-[(13R,16S)-16-ethyl-16-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]-3-oxopropyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-7-oxoheptyl]amino]-1-carboxy-4-oxobutyl]carbamoylamino]pentanedioic acid
• PubChem CID: 52944432
• Molecular Formula: C92H121N15O26S2
• Molecular Weight: 1917.19 g/mol
• Exact Mass: 1915.80
• IUPAC Name: (2R)-2-[[(1S)-4-[[7-[[(2S)-1-[[(2S)-1-[[(2S)-2-amino-3-[[(2S)-3-carboxy-1-[[(1R)-1-carboxy-2-[2-[[[(1S,9S,10R,11S,12S,19R)-12-ethyl-4-[(13R,16S)-16-ethyl-16-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]-3-oxopropyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-7-oxoheptyl]amino]-1-carboxy-4-oxobutyl]carbamoylamino]pentanedioic acid
• SMILES: CC[C@]1(O)CCN2CCc3c([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@H](CC(=O)O)NC(=O)[C@@H](N)CNC(=O)[C@H](Cc5ccccc5)NC(=O)[C@H](Cc5ccccc5)NC(=O)CCCCCCNC(=O)CC[C@H](NC(=O)N[C@H](CCC(=O)O)C(=O)O)C(=O)O)C(=O)O)[C@@H](O)[C@@]5(CC)C=CCN6CC[C@@]43[C@@H]65)CC1C2
• InChI: InChI=1S/C92H121N15O26S2/c1-6-88-33-20-37-107-40-35-90(81(88)107)57-45-58(91(85(126)132-5)48-54-50-106(39-34-89(54,129)7-2)38-32-56-55-25-17-18-26-60(55)97-73(56)91)68(131-4)47-67(57)105(3)82(90)92(130,83(88)124)84(125)103-104-87(128)133-41-42-134-135-51-66(80(122)123)100-77(117)65(46-72(112)113)98-74(114)59(93)49-95-75(115)63(43-52-21-12-10-13-22-52)99-76(116)64(44-53-23-14-11-15-24-53)96-70(109)27-16-8-9-19-36-94-69(108)30-28-61(78(118)119)101-86(127)102-62(79(120)121)29-31-71(110)111/h10-15,17-18,20-26,33,45,47,54,59,61-66,81-83,97,124,129-130H,6-9,16,19,27-32,34-44,46,48-51,93H2,1-5H3,(H,94,108)(H,95,115)(H,96,109)(H,98,114)(H,99,116)(H,100,117)(H,103,125)(H,104,128)(H,110,111)(H,112,113)(H,118,119)(H,120,121)(H,122,123)(H2,101,102,127)/t54?,59-,61-,62+,63-,64-,65-,66-,81-,82-,83-,88-,89-,90-,91+,92+/m0/s1
• InChIKey: DZVKZFPLRKJLFT-PQPYRDFVSA-N
• XLogP: 1.73
• TPSA: 617.41 Ų
• H-Bond Donors: 20
• H-Bond Acceptors: 27
• Rotatable Bonds: 46
• Heavy Atoms: 135
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1917.19
LogP ≤ 5	1.73
H-Bond Donors ≤ 5	20
H-Bond Acceptors ≤ 10	27

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 (2R)-2-[[(1S)-4-[[7-[[(2S)-1-[[(2S)-1-[[(2S)-2-amino-3-[[(2S)-3-carboxy-1-[[(1R)-1-carboxy-2-[2-[[[(1S,9S,10R,11S,12S,19R)-12-ethyl-4-[(13R,16S)-16-ethyl-16-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]-3-oxopropyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-7-oxoheptyl]amino]-1-carboxy-4-oxobutyl]carbamoylamino]pentanedioic acid?

The IUPAC name of (2R)-2-[[(1S)-4-[[7-[[(2S)-1-[[(2S)-1-[[(2S)-2-amino-3-[[(2S)-3-carboxy-1-[[(1R)-1-carboxy-2-[2-[[[(1S,9S,10R,11S,12S,19R)-12-ethyl-4-[(13R,16S)-16-ethyl-16-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]-3-oxopropyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-7-oxoheptyl]amino]-1-carboxy-4-oxobutyl]carbamoylamino]pentanedioic acid (CID 52944432) is (2R)-2-[[(1S)-4-[[7-[[(2S)-1-[[(2S)-1-[[(2S)-2-amino-3-[[(2S)-3-carboxy-1-[[(1R)-1-carboxy-2-[2-[[[(1S,9S,10R,11S,12S,19R)-12-ethyl-4-[(13R,16S)-16-ethyl-16-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]-3-oxopropyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-7-oxoheptyl]amino]-1-carboxy-4-oxobutyl]carbamoylamino]pentanedioic acid.

What is the SMILES notation for (2R)-2-[[(1S)-4-[[7-[[(2S)-1-[[(2S)-1-[[(2S)-2-amino-3-[[(2S)-3-carboxy-1-[[(1R)-1-carboxy-2-[2-[[[(1S,9S,10R,11S,12S,19R)-12-ethyl-4-[(13R,16S)-16-ethyl-16-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]-3-oxopropyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-7-oxoheptyl]amino]-1-carboxy-4-oxobutyl]carbamoylamino]pentanedioic acid?

The canonical SMILES for (2R)-2-[[(1S)-4-[[7-[[(2S)-1-[[(2S)-1-[[(2S)-2-amino-3-[[(2S)-3-carboxy-1-[[(1R)-1-carboxy-2-[2-[[[(1S,9S,10R,11S,12S,19R)-12-ethyl-4-[(13R,16S)-16-ethyl-16-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]-3-oxopropyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-7-oxoheptyl]amino]-1-carboxy-4-oxobutyl]carbamoylamino]pentanedioic acid is CC[C@]1(O)CCN2CCc3c([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@H](CC(=O)O)NC(=O)[C@@H](N)CNC(=O)[C@H](Cc5ccccc5)NC(=O)[C@H](Cc5ccccc5)NC(=O)CCCCCCNC(=O)CC[C@H](NC(=O)N[C@H](CCC(=O)O)C(=O)O)C(=O)O)C(=O)O)[C@@H](O)[C@@]5(CC)C=CCN6CC[C@@]43[C@@H]65)CC1C2.

What is the InChIKey of (2R)-2-[[(1S)-4-[[7-[[(2S)-1-[[(2S)-1-[[(2S)-2-amino-3-[[(2S)-3-carboxy-1-[[(1R)-1-carboxy-2-[2-[[[(1S,9S,10R,11S,12S,19R)-12-ethyl-4-[(13R,16S)-16-ethyl-16-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]-3-oxopropyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-7-oxoheptyl]amino]-1-carboxy-4-oxobutyl]carbamoylamino]pentanedioic acid?

The InChIKey is DZVKZFPLRKJLFT-PQPYRDFVSA-N. The full InChI is InChI=1S/C92H121N15O26S2/c1-6-88-33-20-37-107-40-35-90(81(88)107)57-45-58(91(85(126)132-5)48-54-50-106(39-34-89(54,129)7-2)38-32-56-55-25-17-18-26-60(55)97-73(56)91)68(131-4)47-67(57)105(3)82(90)92(130,83(88)124)84(125)103-104-87(128)133-41-42-134-135-51-66(80(122)123)100-77(117)65(46-72(112)113)98-74(114)59(93)49-95-75(115)63(43-52-21-12-10-13-22-52)99-76(116)64(44-53-23-14-11-15-24-53)96-70(109)27-16-8-9-19-36-94-69(108)30-28-61(78(118)119)101-86(127)102-62(79(120)121)29-31-71(110)111/h10-15,17-18,20-26,33,45,47,54,59,61-66,81-83,97,124,129-130H,6-9,16,19,27-32,34-44,46,48-51,93H2,1-5H3,(H,94,108)(H,95,115)(H,96,109)(H,98,114)(H,99,116)(H,100,117)(H,103,125)(H,104,128)(H,110,111)(H,112,113)(H,118,119)(H,120,121)(H,122,123)(H2,101,102,127)/t54?,59-,61-,62+,63-,64-,65-,66-,81-,82-,83-,88-,89-,90-,91+,92+/m0/s1.

What are the key properties of (2R)-2-[[(1S)-4-[[7-[[(2S)-1-[[(2S)-1-[[(2S)-2-amino-3-[[(2S)-3-carboxy-1-[[(1R)-1-carboxy-2-[2-[[[(1S,9S,10R,11S,12S,19R)-12-ethyl-4-[(13R,16S)-16-ethyl-16-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]-3-oxopropyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-7-oxoheptyl]amino]-1-carboxy-4-oxobutyl]carbamoylamino]pentanedioic acid?

(2R)-2-[[(1S)-4-[[7-[[(2S)-1-[[(2S)-1-[[(2S)-2-amino-3-[[(2S)-3-carboxy-1-[[(1R)-1-carboxy-2-[2-[[[(1S,9S,10R,11S,12S,19R)-12-ethyl-4-[(13R,16S)-16-ethyl-16-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]-3-oxopropyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-7-oxoheptyl]amino]-1-carboxy-4-oxobutyl]carbamoylamino]pentanedioic acid has a molecular weight of 1917.19 g/mol, XLogP of 1.73, 46 rotatable bonds, 20 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[[(1S)-4-[[7-[[(2S)-1-[[(2S)-1-[[(2S)-2-amino-3-[[(2S)-3-carboxy-1-[[(1R)-1-carboxy-2-[2-[[[(1S,9S,10R,11S,12S,19R)-12-ethyl-4-[(13R,16S)-16-ethyl-16-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]-3-oxopropyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-7-oxoheptyl]amino]-1-carboxy-4-oxobutyl]carbamoylamino]pentanedioic acid is sourced from PubChem (CID 52944432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).