(2R)-2-[[(1S)-1-carboxy-4-[[(1S)-1-carboxy-4-[[(2S)-3-carboxy-1-[[(2S)-1-[[(1S)-1-carboxy-2-[2-[[[(1R,9R,10S,11R,12R,19S)-12-ethyl-4-[(2S,6S)-6-ethyl-6-hydroxy-2-methoxycarbonyl-8,18-diazatricyclo[9.7.0.012,17]octadeca-1(11),12,14,16-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]ethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutyl]amino]-4-oxobutyl]carbamothioylamino]pentanedioic acid

C77H100N12O25S3 — CID 134443424

About (2R)-2-[[(1S)-1-carboxy-4-[[(1S)-1-carboxy-4-[[(2S)-3-carboxy-1-[[(2S)-1-[[(1S)-1-carboxy-2-[2-[[[(1R,9R,10S,11R,12R,19S)-12-ethyl-4-[(2S,6S)-6-ethyl-6-hydroxy-2-methoxycarbonyl-8,18-diazatricyclo[9.7.0.012,17]octadeca-1(11),12,14,16-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]ethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutyl]amino]-4-oxobutyl]carbamothioylamino]pentanedioic acid

(2R)-2-[[(1S)-1-carboxy-4-[[(1S)-1-carboxy-4-[[(2S)-3-carboxy-1-[[(2S)-1-[[(1S)-1-carboxy-2-[2-[[[(1R,9R,10S,11R,12R,19S)-12-ethyl-4-[(2S,6S)-6-ethyl-6-hydroxy-2-methoxycarbonyl-8,18-diazatricyclo[9.7.0.012,17]octadeca-1(11),12,14,16-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]ethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutyl]amino]-4-oxobutyl]carbamothioylamino]pentanedioic acid (PubChem CID 134443424) has the molecular formula C77H100N12O25S3 and a molecular weight of 1689.91 g/mol. Its IUPAC name is (2R)-2-[[(1S)-1-carboxy-4-[[(1S)-1-carboxy-4-[[(2S)-3-carboxy-1-[[(2S)-1-[[(1S)-1-carboxy-2-[2-[[[(1R,9R,10S,11R,12R,19S)-12-ethyl-4-[(2S,6S)-6-ethyl-6-hydroxy-2-methoxycarbonyl-8,18-diazatricyclo[9.7.0.012,17]octadeca-1(11),12,14,16-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]ethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutyl]amino]-4-oxobutyl]carbamothioylamino]pentanedioic acid.

Molecular Properties

• Compound Name: (2R)-2-[[(1S)-1-carboxy-4-[[(1S)-1-carboxy-4-[[(2S)-3-carboxy-1-[[(2S)-1-[[(1S)-1-carboxy-2-[2-[[[(1R,9R,10S,11R,12R,19S)-12-ethyl-4-[(2S,6S)-6-ethyl-6-hydroxy-2-methoxycarbonyl-8,18-diazatricyclo[9.7.0.012,17]octadeca-1(11),12,14,16-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]ethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutyl]amino]-4-oxobutyl]carbamothioylamino]pentanedioic acid
• PubChem CID: 134443424
• Molecular Formula: C77H100N12O25S3
• Molecular Weight: 1689.91 g/mol
• Exact Mass: 1688.61
• IUPAC Name: (2R)-2-[[(1S)-1-carboxy-4-[[(1S)-1-carboxy-4-[[(2S)-3-carboxy-1-[[(2S)-1-[[(1S)-1-carboxy-2-[2-[[[(1R,9R,10S,11R,12R,19S)-12-ethyl-4-[(2S,6S)-6-ethyl-6-hydroxy-2-methoxycarbonyl-8,18-diazatricyclo[9.7.0.012,17]octadeca-1(11),12,14,16-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]ethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutyl]amino]-4-oxobutyl]carbamothioylamino]pentanedioic acid
• SMILES: CC[C@]1(O)CCC[C@](C(=O)OC)(c2cc3c(cc2OC)N(C)[C@H]2[C@@](O)(C(=O)NNC(=O)OCCSSC[C@@H](NC(=O)[C@H](Cc4ccccc4)NC(=O)[C@H](CC(=O)O)NC(=O)CC[C@H](NC(=O)CC[C@H](NC(=S)N[C@H](CCC(=O)O)C(=O)O)C(=O)O)C(=O)O)C(=O)O)[C@H](O)[C@]4(CC)C=CCN5CC[C@]32[C@H]54)c2[nH]c3ccccc3c2CCNC1
• InChI: InChI=1S/C77H100N12O25S3/c1-6-73(110)26-13-28-75(70(108)113-5,59-43(25-30-78-40-73)42-17-11-12-18-46(42)81-59)45-36-44-53(38-54(45)112-4)88(3)67-76(44)29-32-89-31-14-27-74(7-2,66(76)89)68(106)77(67,111)69(107)86-87-72(109)114-33-34-116-117-39-52(65(104)105)83-60(96)50(35-41-15-9-8-10-16-41)82-61(97)51(37-58(94)95)80-56(91)22-19-47(62(98)99)79-55(90)23-20-48(63(100)101)84-71(115)85-49(64(102)103)21-24-57(92)93/h8-12,14-18,27,36,38,47-52,66-68,78,81,106,110-111H,6-7,13,19-26,28-35,37,39-40H2,1-5H3,(H,79,90)(H,80,91)(H,82,97)(H,83,96)(H,86,107)(H,87,109)(H,92,93)(H,94,95)(H,98,99)(H,100,101)(H,102,103)(H,104,105)(H2,84,85,115)/t47-,48-,49+,50-,51-,52+,66+,67+,68+,73-,74+,75-,76+,77-/m0/s1
• InChIKey: WTRJHQDSQZNSCC-KYJNENFGSA-N
• XLogP: 1.06
• TPSA: 562.21 Ų
• H-Bond Donors: 19
• H-Bond Acceptors: 25
• Rotatable Bonds: 37
• Heavy Atoms: 117
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1689.91
LogP ≤ 5	1.06
H-Bond Donors ≤ 5	19
H-Bond Acceptors ≤ 10	25

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': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[(1S)-1-carboxy-4-[[(1S)-1-carboxy-4-[[(2S)-3-carboxy-1-[[(2S)-1-[[(1S)-1-carboxy-2-[2-[[[(1R,9R,10S,11R,12R,19S)-12-ethyl-4-[(2S,6S)-6-ethyl-6-hydroxy-2-methoxycarbonyl-8,18-diazatricyclo[9.7.0.012,17]octadeca-1(11),12,14,16-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]ethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutyl]amino]-4-oxobutyl]carbamothioylamino]pentanedioic acid?

The IUPAC name of (2R)-2-[[(1S)-1-carboxy-4-[[(1S)-1-carboxy-4-[[(2S)-3-carboxy-1-[[(2S)-1-[[(1S)-1-carboxy-2-[2-[[[(1R,9R,10S,11R,12R,19S)-12-ethyl-4-[(2S,6S)-6-ethyl-6-hydroxy-2-methoxycarbonyl-8,18-diazatricyclo[9.7.0.012,17]octadeca-1(11),12,14,16-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]ethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutyl]amino]-4-oxobutyl]carbamothioylamino]pentanedioic acid (CID 134443424) is (2R)-2-[[(1S)-1-carboxy-4-[[(1S)-1-carboxy-4-[[(2S)-3-carboxy-1-[[(2S)-1-[[(1S)-1-carboxy-2-[2-[[[(1R,9R,10S,11R,12R,19S)-12-ethyl-4-[(2S,6S)-6-ethyl-6-hydroxy-2-methoxycarbonyl-8,18-diazatricyclo[9.7.0.012,17]octadeca-1(11),12,14,16-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]ethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutyl]amino]-4-oxobutyl]carbamothioylamino]pentanedioic acid.

What is the SMILES notation for (2R)-2-[[(1S)-1-carboxy-4-[[(1S)-1-carboxy-4-[[(2S)-3-carboxy-1-[[(2S)-1-[[(1S)-1-carboxy-2-[2-[[[(1R,9R,10S,11R,12R,19S)-12-ethyl-4-[(2S,6S)-6-ethyl-6-hydroxy-2-methoxycarbonyl-8,18-diazatricyclo[9.7.0.012,17]octadeca-1(11),12,14,16-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]ethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutyl]amino]-4-oxobutyl]carbamothioylamino]pentanedioic acid?

The canonical SMILES for (2R)-2-[[(1S)-1-carboxy-4-[[(1S)-1-carboxy-4-[[(2S)-3-carboxy-1-[[(2S)-1-[[(1S)-1-carboxy-2-[2-[[[(1R,9R,10S,11R,12R,19S)-12-ethyl-4-[(2S,6S)-6-ethyl-6-hydroxy-2-methoxycarbonyl-8,18-diazatricyclo[9.7.0.012,17]octadeca-1(11),12,14,16-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]ethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutyl]amino]-4-oxobutyl]carbamothioylamino]pentanedioic acid is CC[C@]1(O)CCC[C@](C(=O)OC)(c2cc3c(cc2OC)N(C)[C@H]2[C@@](O)(C(=O)NNC(=O)OCCSSC[C@@H](NC(=O)[C@H](Cc4ccccc4)NC(=O)[C@H](CC(=O)O)NC(=O)CC[C@H](NC(=O)CC[C@H](NC(=S)N[C@H](CCC(=O)O)C(=O)O)C(=O)O)C(=O)O)C(=O)O)[C@H](O)[C@]4(CC)C=CCN5CC[C@]32[C@H]54)c2[nH]c3ccccc3c2CCNC1.

What is the InChIKey of (2R)-2-[[(1S)-1-carboxy-4-[[(1S)-1-carboxy-4-[[(2S)-3-carboxy-1-[[(2S)-1-[[(1S)-1-carboxy-2-[2-[[[(1R,9R,10S,11R,12R,19S)-12-ethyl-4-[(2S,6S)-6-ethyl-6-hydroxy-2-methoxycarbonyl-8,18-diazatricyclo[9.7.0.012,17]octadeca-1(11),12,14,16-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]ethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutyl]amino]-4-oxobutyl]carbamothioylamino]pentanedioic acid?

The InChIKey is WTRJHQDSQZNSCC-KYJNENFGSA-N. The full InChI is InChI=1S/C77H100N12O25S3/c1-6-73(110)26-13-28-75(70(108)113-5,59-43(25-30-78-40-73)42-17-11-12-18-46(42)81-59)45-36-44-53(38-54(45)112-4)88(3)67-76(44)29-32-89-31-14-27-74(7-2,66(76)89)68(106)77(67,111)69(107)86-87-72(109)114-33-34-116-117-39-52(65(104)105)83-60(96)50(35-41-15-9-8-10-16-41)82-61(97)51(37-58(94)95)80-56(91)22-19-47(62(98)99)79-55(90)23-20-48(63(100)101)84-71(115)85-49(64(102)103)21-24-57(92)93/h8-12,14-18,27,36,38,47-52,66-68,78,81,106,110-111H,6-7,13,19-26,28-35,37,39-40H2,1-5H3,(H,79,90)(H,80,91)(H,82,97)(H,83,96)(H,86,107)(H,87,109)(H,92,93)(H,94,95)(H,98,99)(H,100,101)(H,102,103)(H,104,105)(H2,84,85,115)/t47-,48-,49+,50-,51-,52+,66+,67+,68+,73-,74+,75-,76+,77-/m0/s1.

What are the key properties of (2R)-2-[[(1S)-1-carboxy-4-[[(1S)-1-carboxy-4-[[(2S)-3-carboxy-1-[[(2S)-1-[[(1S)-1-carboxy-2-[2-[[[(1R,9R,10S,11R,12R,19S)-12-ethyl-4-[(2S,6S)-6-ethyl-6-hydroxy-2-methoxycarbonyl-8,18-diazatricyclo[9.7.0.012,17]octadeca-1(11),12,14,16-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]ethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutyl]amino]-4-oxobutyl]carbamothioylamino]pentanedioic acid?

(2R)-2-[[(1S)-1-carboxy-4-[[(1S)-1-carboxy-4-[[(2S)-3-carboxy-1-[[(2S)-1-[[(1S)-1-carboxy-2-[2-[[[(1R,9R,10S,11R,12R,19S)-12-ethyl-4-[(2S,6S)-6-ethyl-6-hydroxy-2-methoxycarbonyl-8,18-diazatricyclo[9.7.0.012,17]octadeca-1(11),12,14,16-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]ethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutyl]amino]-4-oxobutyl]carbamothioylamino]pentanedioic acid has a molecular weight of 1689.91 g/mol, XLogP of 1.06, 37 rotatable bonds, 19 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[[(1S)-1-carboxy-4-[[(1S)-1-carboxy-4-[[(2S)-3-carboxy-1-[[(2S)-1-[[(1S)-1-carboxy-2-[2-[[[(1R,9R,10S,11R,12R,19S)-12-ethyl-4-[(2S,6S)-6-ethyl-6-hydroxy-2-methoxycarbonyl-8,18-diazatricyclo[9.7.0.012,17]octadeca-1(11),12,14,16-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]ethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutyl]amino]-4-oxobutyl]carbamothioylamino]pentanedioic acid is sourced from PubChem (CID 134443424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).