(3S)-3-[[(2S)-2-acetamido-3-[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]propanoylamino]propanoyl]amino]-4-[[(2S)-1-[[1-carboxy-2-[2-[[[(1R,9R,10S,11R,12R,19R)-12-ethyl-4-[(13S,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]-3-[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]propanoylamino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid

C81H120N12O27S2 — CID 118376815

About (3S)-3-[[(2S)-2-acetamido-3-[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]propanoylamino]propanoyl]amino]-4-[[(2S)-1-[[1-carboxy-2-[2-[[[(1R,9R,10S,11R,12R,19R)-12-ethyl-4-[(13S,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]-3-[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]propanoylamino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid

(3S)-3-[[(2S)-2-acetamido-3-[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]propanoylamino]propanoyl]amino]-4-[[(2S)-1-[[1-carboxy-2-[2-[[[(1R,9R,10S,11R,12R,19R)-12-ethyl-4-[(13S,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]-3-[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]propanoylamino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid (PubChem CID 118376815) has the molecular formula C81H120N12O27S2 and a molecular weight of 1758.04 g/mol. Its IUPAC name is (3S)-3-[[(2S)-2-acetamido-3-[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]propanoylamino]propanoyl]amino]-4-[[(2S)-1-[[1-carboxy-2-[2-[[[(1R,9R,10S,11R,12R,19R)-12-ethyl-4-[(13S,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]-3-[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]propanoylamino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: (3S)-3-[[(2S)-2-acetamido-3-[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]propanoylamino]propanoyl]amino]-4-[[(2S)-1-[[1-carboxy-2-[2-[[[(1R,9R,10S,11R,12R,19R)-12-ethyl-4-[(13S,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]-3-[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]propanoylamino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
• PubChem CID: 118376815
• Molecular Formula: C81H120N12O27S2
• Molecular Weight: 1758.04 g/mol
• Exact Mass: 1756.78
• IUPAC Name: (3S)-3-[[(2S)-2-acetamido-3-[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]propanoylamino]propanoyl]amino]-4-[[(2S)-1-[[1-carboxy-2-[2-[[[(1R,9R,10S,11R,12R,19R)-12-ethyl-4-[(13S,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]-3-[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]propanoylamino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
• SMILES: CC[C@]1(O)CC2CN(CCc3c([nH]c4ccccc34)[C@@](C(=O)OC)(c3cc4c(cc3OC)N(C)[C@H]3[C@@](O)(C(=O)NNC(=O)OCCSSCC(NC(=O)[C@H](CNC(=O)CCOCCOCCOCCOC)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CNC(=O)CCOCCOCCOCCOC)NC(C)=O)C(=O)O)[C@H](O)[C@]5(CC)C=CCN6CC[C@]43[C@@H]65)C2)C1
• InChI: InChI=1S/C81H120N12O27S2/c1-9-77(108)43-51-44-80(75(106)113-8,66-53(16-22-92(47-51)49-77)52-14-11-12-15-56(52)85-66)55-40-54-61(42-62(55)112-7)91(4)72-79(54)20-23-93-21-13-19-78(10-2,71(79)93)73(104)81(72,109)74(105)89-90-76(107)120-38-39-121-122-48-60(70(102)103)88-69(101)59(46-83-64(96)18-25-115-31-33-119-37-35-117-29-27-111-6)87-67(99)57(41-65(97)98)86-68(100)58(84-50(3)94)45-82-63(95)17-24-114-30-32-118-36-34-116-28-26-110-5/h11-15,19,40,42,51,57-60,71-73,85,104,108-109H,9-10,16-18,20-39,41,43-49H2,1-8H3,(H,82,95)(H,83,96)(H,84,94)(H,86,100)(H,87,99)(H,88,101)(H,89,105)(H,90,107)(H,97,98)(H,102,103)/t51?,57-,58-,59-,60?,71-,72+,73+,77-,78+,79+,80-,81-/m0/s1
• InChIKey: OYPZECADRKZKFT-VEKYVOJVSA-N
• XLogP: -0.69
• TPSA: 512.20 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 30
• Rotatable Bonds: 50
• Heavy Atoms: 122
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1758.04
LogP ≤ 5	-0.69
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	30

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 (3S)-3-[[(2S)-2-acetamido-3-[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]propanoylamino]propanoyl]amino]-4-[[(2S)-1-[[1-carboxy-2-[2-[[[(1R,9R,10S,11R,12R,19R)-12-ethyl-4-[(13S,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]-3-[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]propanoylamino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid?

The IUPAC name of (3S)-3-[[(2S)-2-acetamido-3-[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]propanoylamino]propanoyl]amino]-4-[[(2S)-1-[[1-carboxy-2-[2-[[[(1R,9R,10S,11R,12R,19R)-12-ethyl-4-[(13S,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]-3-[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]propanoylamino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid (CID 118376815) is (3S)-3-[[(2S)-2-acetamido-3-[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]propanoylamino]propanoyl]amino]-4-[[(2S)-1-[[1-carboxy-2-[2-[[[(1R,9R,10S,11R,12R,19R)-12-ethyl-4-[(13S,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]-3-[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]propanoylamino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid.

What is the SMILES notation for (3S)-3-[[(2S)-2-acetamido-3-[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]propanoylamino]propanoyl]amino]-4-[[(2S)-1-[[1-carboxy-2-[2-[[[(1R,9R,10S,11R,12R,19R)-12-ethyl-4-[(13S,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]-3-[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]propanoylamino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid?

The canonical SMILES for (3S)-3-[[(2S)-2-acetamido-3-[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]propanoylamino]propanoyl]amino]-4-[[(2S)-1-[[1-carboxy-2-[2-[[[(1R,9R,10S,11R,12R,19R)-12-ethyl-4-[(13S,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]-3-[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]propanoylamino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid is CC[C@]1(O)CC2CN(CCc3c([nH]c4ccccc34)[C@@](C(=O)OC)(c3cc4c(cc3OC)N(C)[C@H]3[C@@](O)(C(=O)NNC(=O)OCCSSCC(NC(=O)[C@H](CNC(=O)CCOCCOCCOCCOC)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CNC(=O)CCOCCOCCOCCOC)NC(C)=O)C(=O)O)[C@H](O)[C@]5(CC)C=CCN6CC[C@]43[C@@H]65)C2)C1.

What is the InChIKey of (3S)-3-[[(2S)-2-acetamido-3-[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]propanoylamino]propanoyl]amino]-4-[[(2S)-1-[[1-carboxy-2-[2-[[[(1R,9R,10S,11R,12R,19R)-12-ethyl-4-[(13S,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]-3-[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]propanoylamino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid?

The InChIKey is OYPZECADRKZKFT-VEKYVOJVSA-N. The full InChI is InChI=1S/C81H120N12O27S2/c1-9-77(108)43-51-44-80(75(106)113-8,66-53(16-22-92(47-51)49-77)52-14-11-12-15-56(52)85-66)55-40-54-61(42-62(55)112-7)91(4)72-79(54)20-23-93-21-13-19-78(10-2,71(79)93)73(104)81(72,109)74(105)89-90-76(107)120-38-39-121-122-48-60(70(102)103)88-69(101)59(46-83-64(96)18-25-115-31-33-119-37-35-117-29-27-111-6)87-67(99)57(41-65(97)98)86-68(100)58(84-50(3)94)45-82-63(95)17-24-114-30-32-118-36-34-116-28-26-110-5/h11-15,19,40,42,51,57-60,71-73,85,104,108-109H,9-10,16-18,20-39,41,43-49H2,1-8H3,(H,82,95)(H,83,96)(H,84,94)(H,86,100)(H,87,99)(H,88,101)(H,89,105)(H,90,107)(H,97,98)(H,102,103)/t51?,57-,58-,59-,60?,71-,72+,73+,77-,78+,79+,80-,81-/m0/s1.

What are the key properties of (3S)-3-[[(2S)-2-acetamido-3-[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]propanoylamino]propanoyl]amino]-4-[[(2S)-1-[[1-carboxy-2-[2-[[[(1R,9R,10S,11R,12R,19R)-12-ethyl-4-[(13S,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]-3-[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]propanoylamino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid?

(3S)-3-[[(2S)-2-acetamido-3-[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]propanoylamino]propanoyl]amino]-4-[[(2S)-1-[[1-carboxy-2-[2-[[[(1R,9R,10S,11R,12R,19R)-12-ethyl-4-[(13S,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]-3-[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]propanoylamino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid has a molecular weight of 1758.04 g/mol, XLogP of -0.69, 50 rotatable bonds, 14 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[[(2S)-2-acetamido-3-[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]propanoylamino]propanoyl]amino]-4-[[(2S)-1-[[1-carboxy-2-[2-[[[(1R,9R,10S,11R,12R,19R)-12-ethyl-4-[(13S,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]-3-[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]propanoylamino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 118376815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).