(2S)-2-[[(1S)-4-[[(1S)-4-[[(2S)-1-[[(2S)-1-[[(1R)-2-[2-[[[(1R,9R,10S,11R,12R,19R)-4-[(6S)-2-[3-(2-aminoethyl)-1H-indol-2-yl]-6-hydroxy-1-methoxy-6-methyl-1-oxooctan-2-yl]-12-ethyl-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]-1-carboxyethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-1-carboxy-4-oxobutyl]amino]-1-carboxy-4-oxobutyl]carbamoylamino]pentanedioic acid

C77H102N12O26S2 — CID 155138346

About (2S)-2-[[(1S)-4-[[(1S)-4-[[(2S)-1-[[(2S)-1-[[(1R)-2-[2-[[[(1R,9R,10S,11R,12R,19R)-4-[(6S)-2-[3-(2-aminoethyl)-1H-indol-2-yl]-6-hydroxy-1-methoxy-6-methyl-1-oxooctan-2-yl]-12-ethyl-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]-1-carboxyethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-1-carboxy-4-oxobutyl]amino]-1-carboxy-4-oxobutyl]carbamoylamino]pentanedioic acid

(2S)-2-[[(1S)-4-[[(1S)-4-[[(2S)-1-[[(2S)-1-[[(1R)-2-[2-[[[(1R,9R,10S,11R,12R,19R)-4-[(6S)-2-[3-(2-aminoethyl)-1H-indol-2-yl]-6-hydroxy-1-methoxy-6-methyl-1-oxooctan-2-yl]-12-ethyl-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]-1-carboxyethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-1-carboxy-4-oxobutyl]amino]-1-carboxy-4-oxobutyl]carbamoylamino]pentanedioic acid (PubChem CID 155138346) has the molecular formula C77H102N12O26S2 and a molecular weight of 1675.85 g/mol. Its IUPAC name is (2S)-2-[[(1S)-4-[[(1S)-4-[[(2S)-1-[[(2S)-1-[[(1R)-2-[2-[[[(1R,9R,10S,11R,12R,19R)-4-[(6S)-2-[3-(2-aminoethyl)-1H-indol-2-yl]-6-hydroxy-1-methoxy-6-methyl-1-oxooctan-2-yl]-12-ethyl-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]-1-carboxyethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-1-carboxy-4-oxobutyl]amino]-1-carboxy-4-oxobutyl]carbamoylamino]pentanedioic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(1S)-4-[[(1S)-4-[[(2S)-1-[[(2S)-1-[[(1R)-2-[2-[[[(1R,9R,10S,11R,12R,19R)-4-[(6S)-2-[3-(2-aminoethyl)-1H-indol-2-yl]-6-hydroxy-1-methoxy-6-methyl-1-oxooctan-2-yl]-12-ethyl-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]-1-carboxyethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-1-carboxy-4-oxobutyl]amino]-1-carboxy-4-oxobutyl]carbamoylamino]pentanedioic acid
• PubChem CID: 155138346
• Molecular Formula: C77H102N12O26S2
• Molecular Weight: 1675.85 g/mol
• Exact Mass: 1674.65
• IUPAC Name: (2S)-2-[[(1S)-4-[[(1S)-4-[[(2S)-1-[[(2S)-1-[[(1R)-2-[2-[[[(1R,9R,10S,11R,12R,19R)-4-[(6S)-2-[3-(2-aminoethyl)-1H-indol-2-yl]-6-hydroxy-1-methoxy-6-methyl-1-oxooctan-2-yl]-12-ethyl-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]-1-carboxyethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-1-carboxy-4-oxobutyl]amino]-1-carboxy-4-oxobutyl]carbamoylamino]pentanedioic acid
• SMILES: CC[C@](C)(O)CCCC(C(=O)OC)(c1cc2c(cc1OC)N(C)[C@H]1[C@@](O)(C(=O)NNC(=O)OCCSSC[C@H](NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@H](CC(=O)O)NC(=O)CC[C@H](NC(=O)CC[C@H](NC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O)C(=O)O)C(=O)O)[C@H](O)[C@]3(CC)C=CCN4CC[C@]21[C@@H]43)c1[nH]c2ccccc2c1CCN
• InChI: InChI=1S/C77H102N12O26S2/c1-7-73(3,111)27-14-29-75(70(108)114-6,59-43(26-31-78)42-18-12-13-19-46(42)81-59)45-37-44-53(39-54(45)113-5)88(4)67-76(44)30-33-89-32-15-28-74(8-2,66(76)89)68(106)77(67,112)69(107)86-87-72(110)115-34-35-116-117-40-52(65(104)105)83-60(96)50(36-41-16-10-9-11-17-41)82-61(97)51(38-58(94)95)80-56(91)23-20-47(62(98)99)79-55(90)24-21-48(63(100)101)84-71(109)85-49(64(102)103)22-25-57(92)93/h9-13,15-19,28,37,39,47-52,66-68,81,106,111-112H,7-8,14,20-27,29-36,38,40,78H2,1-6H3,(H,79,90)(H,80,91)(H,82,97)(H,83,96)(H,86,107)(H,87,110)(H,92,93)(H,94,95)(H,98,99)(H,100,101)(H,102,103)(H,104,105)(H2,84,85,109)/t47-,48-,49-,50-,51-,52-,66-,67+,68+,73-,74+,75?,76+,77-/m0/s1
• InChIKey: COTAPGAPVXOSIF-ABNODKPMSA-N
• XLogP: 1.27
• TPSA: 593.27 Ų
• H-Bond Donors: 19
• H-Bond Acceptors: 25
• Rotatable Bonds: 44
• Heavy Atoms: 117
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1675.85
LogP ≤ 5	1.27
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'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(1S)-4-[[(1S)-4-[[(2S)-1-[[(2S)-1-[[(1R)-2-[2-[[[(1R,9R,10S,11R,12R,19R)-4-[(6S)-2-[3-(2-aminoethyl)-1H-indol-2-yl]-6-hydroxy-1-methoxy-6-methyl-1-oxooctan-2-yl]-12-ethyl-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]-1-carboxyethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-1-carboxy-4-oxobutyl]amino]-1-carboxy-4-oxobutyl]carbamoylamino]pentanedioic acid?

The IUPAC name of (2S)-2-[[(1S)-4-[[(1S)-4-[[(2S)-1-[[(2S)-1-[[(1R)-2-[2-[[[(1R,9R,10S,11R,12R,19R)-4-[(6S)-2-[3-(2-aminoethyl)-1H-indol-2-yl]-6-hydroxy-1-methoxy-6-methyl-1-oxooctan-2-yl]-12-ethyl-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]-1-carboxyethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-1-carboxy-4-oxobutyl]amino]-1-carboxy-4-oxobutyl]carbamoylamino]pentanedioic acid (CID 155138346) is (2S)-2-[[(1S)-4-[[(1S)-4-[[(2S)-1-[[(2S)-1-[[(1R)-2-[2-[[[(1R,9R,10S,11R,12R,19R)-4-[(6S)-2-[3-(2-aminoethyl)-1H-indol-2-yl]-6-hydroxy-1-methoxy-6-methyl-1-oxooctan-2-yl]-12-ethyl-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]-1-carboxyethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-1-carboxy-4-oxobutyl]amino]-1-carboxy-4-oxobutyl]carbamoylamino]pentanedioic acid.

What is the SMILES notation for (2S)-2-[[(1S)-4-[[(1S)-4-[[(2S)-1-[[(2S)-1-[[(1R)-2-[2-[[[(1R,9R,10S,11R,12R,19R)-4-[(6S)-2-[3-(2-aminoethyl)-1H-indol-2-yl]-6-hydroxy-1-methoxy-6-methyl-1-oxooctan-2-yl]-12-ethyl-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]-1-carboxyethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-1-carboxy-4-oxobutyl]amino]-1-carboxy-4-oxobutyl]carbamoylamino]pentanedioic acid?

The canonical SMILES for (2S)-2-[[(1S)-4-[[(1S)-4-[[(2S)-1-[[(2S)-1-[[(1R)-2-[2-[[[(1R,9R,10S,11R,12R,19R)-4-[(6S)-2-[3-(2-aminoethyl)-1H-indol-2-yl]-6-hydroxy-1-methoxy-6-methyl-1-oxooctan-2-yl]-12-ethyl-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]-1-carboxyethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-1-carboxy-4-oxobutyl]amino]-1-carboxy-4-oxobutyl]carbamoylamino]pentanedioic acid is CC[C@](C)(O)CCCC(C(=O)OC)(c1cc2c(cc1OC)N(C)[C@H]1[C@@](O)(C(=O)NNC(=O)OCCSSC[C@H](NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@H](CC(=O)O)NC(=O)CC[C@H](NC(=O)CC[C@H](NC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O)C(=O)O)C(=O)O)[C@H](O)[C@]3(CC)C=CCN4CC[C@]21[C@@H]43)c1[nH]c2ccccc2c1CCN.

What is the InChIKey of (2S)-2-[[(1S)-4-[[(1S)-4-[[(2S)-1-[[(2S)-1-[[(1R)-2-[2-[[[(1R,9R,10S,11R,12R,19R)-4-[(6S)-2-[3-(2-aminoethyl)-1H-indol-2-yl]-6-hydroxy-1-methoxy-6-methyl-1-oxooctan-2-yl]-12-ethyl-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]-1-carboxyethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-1-carboxy-4-oxobutyl]amino]-1-carboxy-4-oxobutyl]carbamoylamino]pentanedioic acid?

The InChIKey is COTAPGAPVXOSIF-ABNODKPMSA-N. The full InChI is InChI=1S/C77H102N12O26S2/c1-7-73(3,111)27-14-29-75(70(108)114-6,59-43(26-31-78)42-18-12-13-19-46(42)81-59)45-37-44-53(39-54(45)113-5)88(4)67-76(44)30-33-89-32-15-28-74(8-2,66(76)89)68(106)77(67,112)69(107)86-87-72(110)115-34-35-116-117-40-52(65(104)105)83-60(96)50(36-41-16-10-9-11-17-41)82-61(97)51(38-58(94)95)80-56(91)23-20-47(62(98)99)79-55(90)24-21-48(63(100)101)84-71(109)85-49(64(102)103)22-25-57(92)93/h9-13,15-19,28,37,39,47-52,66-68,81,106,111-112H,7-8,14,20-27,29-36,38,40,78H2,1-6H3,(H,79,90)(H,80,91)(H,82,97)(H,83,96)(H,86,107)(H,87,110)(H,92,93)(H,94,95)(H,98,99)(H,100,101)(H,102,103)(H,104,105)(H2,84,85,109)/t47-,48-,49-,50-,51-,52-,66-,67+,68+,73-,74+,75?,76+,77-/m0/s1.

What are the key properties of (2S)-2-[[(1S)-4-[[(1S)-4-[[(2S)-1-[[(2S)-1-[[(1R)-2-[2-[[[(1R,9R,10S,11R,12R,19R)-4-[(6S)-2-[3-(2-aminoethyl)-1H-indol-2-yl]-6-hydroxy-1-methoxy-6-methyl-1-oxooctan-2-yl]-12-ethyl-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]-1-carboxyethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-1-carboxy-4-oxobutyl]amino]-1-carboxy-4-oxobutyl]carbamoylamino]pentanedioic acid?

(2S)-2-[[(1S)-4-[[(1S)-4-[[(2S)-1-[[(2S)-1-[[(1R)-2-[2-[[[(1R,9R,10S,11R,12R,19R)-4-[(6S)-2-[3-(2-aminoethyl)-1H-indol-2-yl]-6-hydroxy-1-methoxy-6-methyl-1-oxooctan-2-yl]-12-ethyl-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]-1-carboxyethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-1-carboxy-4-oxobutyl]amino]-1-carboxy-4-oxobutyl]carbamoylamino]pentanedioic acid has a molecular weight of 1675.85 g/mol, XLogP of 1.27, 44 rotatable bonds, 19 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(1S)-4-[[(1S)-4-[[(2S)-1-[[(2S)-1-[[(1R)-2-[2-[[[(1R,9R,10S,11R,12R,19R)-4-[(6S)-2-[3-(2-aminoethyl)-1H-indol-2-yl]-6-hydroxy-1-methoxy-6-methyl-1-oxooctan-2-yl]-12-ethyl-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]-1-carboxyethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-1-carboxy-4-oxobutyl]amino]-1-carboxy-4-oxobutyl]carbamoylamino]pentanedioic acid is sourced from PubChem (CID 155138346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).