benzyl N-[(2S)-1-[[(2S)-1-(1H-indol-3-yl)-8-methoxy-3-oxo-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]nonan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate;benzyl N-methyl-N-[(2S)-1-oxo-1-[[(2R,5R,8S)-7-oxo-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-6,17-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),11,13,15-tetraen-8-yl]amino]propan-2-yl]carbamate;benzyl N-methyl-N-[(2S)-1-oxo-1-[[(2R,5S,8S)-7-oxo-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-6,17-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),11,13,15-tetraen-8-yl]amino]propan-2-yl]carbamate

C117H132N14O16 — CID 161356095

About benzyl N-[(2S)-1-[[(2S)-1-(1H-indol-3-yl)-8-methoxy-3-oxo-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]nonan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate;benzyl N-methyl-N-[(2S)-1-oxo-1-[[(2R,5R,8S)-7-oxo-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-6,17-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),11,13,15-tetraen-8-yl]amino]propan-2-yl]carbamate;benzyl N-methyl-N-[(2S)-1-oxo-1-[[(2R,5S,8S)-7-oxo-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-6,17-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),11,13,15-tetraen-8-yl]amino]propan-2-yl]carbamate

benzyl N-[(2S)-1-[[(2S)-1-(1H-indol-3-yl)-8-methoxy-3-oxo-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]nonan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate;benzyl N-methyl-N-[(2S)-1-oxo-1-[[(2R,5R,8S)-7-oxo-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-6,17-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),11,13,15-tetraen-8-yl]amino]propan-2-yl]carbamate;benzyl N-methyl-N-[(2S)-1-oxo-1-[[(2R,5S,8S)-7-oxo-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-6,17-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),11,13,15-tetraen-8-yl]amino]propan-2-yl]carbamate (PubChem CID 161356095) has the molecular formula C117H132N14O16 and a molecular weight of 1990.42 g/mol. Its IUPAC name is benzyl N-[(2S)-1-[[(2S)-1-(1H-indol-3-yl)-8-methoxy-3-oxo-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]nonan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate;benzyl N-methyl-N-[(2S)-1-oxo-1-[[(2R,5R,8S)-7-oxo-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-6,17-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),11,13,15-tetraen-8-yl]amino]propan-2-yl]carbamate;benzyl N-methyl-N-[(2S)-1-oxo-1-[[(2R,5S,8S)-7-oxo-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-6,17-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),11,13,15-tetraen-8-yl]amino]propan-2-yl]carbamate.

Molecular Properties

• Compound Name: benzyl N-[(2S)-1-[[(2S)-1-(1H-indol-3-yl)-8-methoxy-3-oxo-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]nonan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate;benzyl N-methyl-N-[(2S)-1-oxo-1-[[(2R,5R,8S)-7-oxo-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-6,17-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),11,13,15-tetraen-8-yl]amino]propan-2-yl]carbamate;benzyl N-methyl-N-[(2S)-1-oxo-1-[[(2R,5S,8S)-7-oxo-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-6,17-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),11,13,15-tetraen-8-yl]amino]propan-2-yl]carbamate
• PubChem CID: 161356095
• Molecular Formula: C117H132N14O16
• Molecular Weight: 1990.42 g/mol
• Exact Mass: 1988.99
• IUPAC Name: benzyl N-[(2S)-1-[[(2S)-1-(1H-indol-3-yl)-8-methoxy-3-oxo-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]nonan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate;benzyl N-methyl-N-[(2S)-1-oxo-1-[[(2R,5R,8S)-7-oxo-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-6,17-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),11,13,15-tetraen-8-yl]amino]propan-2-yl]carbamate;benzyl N-methyl-N-[(2S)-1-oxo-1-[[(2R,5S,8S)-7-oxo-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-6,17-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),11,13,15-tetraen-8-yl]amino]propan-2-yl]carbamate
• SMILES: COC(C)CCC(CC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](C)N(C)C(=O)OCc1ccccc1)C(=O)N[C@@H]1CCCc2ccccc21.C[C@@H](C(=O)N[C@H]1Cc2c([nH]c3ccccc23)[C@H]2CC[C@@H](C(=O)N[C@@H]3CCCc4ccccc43)N2C1=O)N(C)C(=O)OCc1ccccc1.C[C@@H](C(=O)N[C@H]1Cc2c([nH]c3ccccc23)[C@H]2CC[C@H](C(=O)N[C@@H]3CCCc4ccccc43)N2C1=O)N(C)C(=O)OCc1ccccc1
• InChI: InChI=1S/C41H50N4O6.2C38H41N5O5/c1-27(50-4)21-22-31(40(48)43-36-20-12-16-30-15-8-9-17-33(30)36)24-38(46)37(23-32-25-42-35-19-11-10-18-34(32)35)44-39(47)28(2)45(3)41(49)51-26-29-13-6-5-7-14-29;2*1-23(42(2)38(47)48-22-24-11-4-3-5-12-24)35(44)41-31-21-28-27-16-8-9-17-30(27)39-34(28)32-19-20-33(43(32)37(31)46)36(45)40-29-18-10-14-25-13-6-7-15-26(25)29/h5-11,13-15,17-19,25,27-28,31,36-37,42H,12,16,20-24,26H2,1-4H3,(H,43,48)(H,44,47);2*3-9,11-13,15-17,23,29,31-33,39H,10,14,18-22H2,1-2H3,(H,40,45)(H,41,44)/t27?,28-,31?,36+,37-;23-,29+,31-,32+,33+;23-,29+,31-,32+,33-/m000/s1
• InChIKey: VOOIKAYFBRLGAG-HRKGSEJDSA-N
• XLogP: 16.62
• TPSA: 377.51 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 16
• Rotatable Bonds: 30
• Heavy Atoms: 147
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1990.42
LogP ≤ 5	16.62
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S)-1-[[(2S)-1-(1H-indol-3-yl)-8-methoxy-3-oxo-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]nonan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate;benzyl N-methyl-N-[(2S)-1-oxo-1-[[(2R,5R,8S)-7-oxo-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-6,17-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),11,13,15-tetraen-8-yl]amino]propan-2-yl]carbamate;benzyl N-methyl-N-[(2S)-1-oxo-1-[[(2R,5S,8S)-7-oxo-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-6,17-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),11,13,15-tetraen-8-yl]amino]propan-2-yl]carbamate?

The IUPAC name of benzyl N-[(2S)-1-[[(2S)-1-(1H-indol-3-yl)-8-methoxy-3-oxo-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]nonan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate;benzyl N-methyl-N-[(2S)-1-oxo-1-[[(2R,5R,8S)-7-oxo-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-6,17-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),11,13,15-tetraen-8-yl]amino]propan-2-yl]carbamate;benzyl N-methyl-N-[(2S)-1-oxo-1-[[(2R,5S,8S)-7-oxo-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-6,17-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),11,13,15-tetraen-8-yl]amino]propan-2-yl]carbamate (CID 161356095) is benzyl N-[(2S)-1-[[(2S)-1-(1H-indol-3-yl)-8-methoxy-3-oxo-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]nonan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate;benzyl N-methyl-N-[(2S)-1-oxo-1-[[(2R,5R,8S)-7-oxo-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-6,17-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),11,13,15-tetraen-8-yl]amino]propan-2-yl]carbamate;benzyl N-methyl-N-[(2S)-1-oxo-1-[[(2R,5S,8S)-7-oxo-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-6,17-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),11,13,15-tetraen-8-yl]amino]propan-2-yl]carbamate.

What is the SMILES notation for benzyl N-[(2S)-1-[[(2S)-1-(1H-indol-3-yl)-8-methoxy-3-oxo-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]nonan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate;benzyl N-methyl-N-[(2S)-1-oxo-1-[[(2R,5R,8S)-7-oxo-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-6,17-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),11,13,15-tetraen-8-yl]amino]propan-2-yl]carbamate;benzyl N-methyl-N-[(2S)-1-oxo-1-[[(2R,5S,8S)-7-oxo-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-6,17-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),11,13,15-tetraen-8-yl]amino]propan-2-yl]carbamate?

The canonical SMILES for benzyl N-[(2S)-1-[[(2S)-1-(1H-indol-3-yl)-8-methoxy-3-oxo-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]nonan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate;benzyl N-methyl-N-[(2S)-1-oxo-1-[[(2R,5R,8S)-7-oxo-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-6,17-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),11,13,15-tetraen-8-yl]amino]propan-2-yl]carbamate;benzyl N-methyl-N-[(2S)-1-oxo-1-[[(2R,5S,8S)-7-oxo-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-6,17-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),11,13,15-tetraen-8-yl]amino]propan-2-yl]carbamate is COC(C)CCC(CC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](C)N(C)C(=O)OCc1ccccc1)C(=O)N[C@@H]1CCCc2ccccc21.C[C@@H](C(=O)N[C@H]1Cc2c([nH]c3ccccc23)[C@H]2CC[C@@H](C(=O)N[C@@H]3CCCc4ccccc43)N2C1=O)N(C)C(=O)OCc1ccccc1.C[C@@H](C(=O)N[C@H]1Cc2c([nH]c3ccccc23)[C@H]2CC[C@H](C(=O)N[C@@H]3CCCc4ccccc43)N2C1=O)N(C)C(=O)OCc1ccccc1.

What is the InChIKey of benzyl N-[(2S)-1-[[(2S)-1-(1H-indol-3-yl)-8-methoxy-3-oxo-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]nonan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate;benzyl N-methyl-N-[(2S)-1-oxo-1-[[(2R,5R,8S)-7-oxo-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-6,17-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),11,13,15-tetraen-8-yl]amino]propan-2-yl]carbamate;benzyl N-methyl-N-[(2S)-1-oxo-1-[[(2R,5S,8S)-7-oxo-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-6,17-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),11,13,15-tetraen-8-yl]amino]propan-2-yl]carbamate?

The InChIKey is VOOIKAYFBRLGAG-HRKGSEJDSA-N. The full InChI is InChI=1S/C41H50N4O6.2C38H41N5O5/c1-27(50-4)21-22-31(40(48)43-36-20-12-16-30-15-8-9-17-33(30)36)24-38(46)37(23-32-25-42-35-19-11-10-18-34(32)35)44-39(47)28(2)45(3)41(49)51-26-29-13-6-5-7-14-29;2*1-23(42(2)38(47)48-22-24-11-4-3-5-12-24)35(44)41-31-21-28-27-16-8-9-17-30(27)39-34(28)32-19-20-33(43(32)37(31)46)36(45)40-29-18-10-14-25-13-6-7-15-26(25)29/h5-11,13-15,17-19,25,27-28,31,36-37,42H,12,16,20-24,26H2,1-4H3,(H,43,48)(H,44,47);2*3-9,11-13,15-17,23,29,31-33,39H,10,14,18-22H2,1-2H3,(H,40,45)(H,41,44)/t27?,28-,31?,36+,37-;23-,29+,31-,32+,33+;23-,29+,31-,32+,33-/m000/s1.

What are the key properties of benzyl N-[(2S)-1-[[(2S)-1-(1H-indol-3-yl)-8-methoxy-3-oxo-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]nonan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate;benzyl N-methyl-N-[(2S)-1-oxo-1-[[(2R,5R,8S)-7-oxo-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-6,17-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),11,13,15-tetraen-8-yl]amino]propan-2-yl]carbamate;benzyl N-methyl-N-[(2S)-1-oxo-1-[[(2R,5S,8S)-7-oxo-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-6,17-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),11,13,15-tetraen-8-yl]amino]propan-2-yl]carbamate?

benzyl N-[(2S)-1-[[(2S)-1-(1H-indol-3-yl)-8-methoxy-3-oxo-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]nonan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate;benzyl N-methyl-N-[(2S)-1-oxo-1-[[(2R,5R,8S)-7-oxo-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-6,17-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),11,13,15-tetraen-8-yl]amino]propan-2-yl]carbamate;benzyl N-methyl-N-[(2S)-1-oxo-1-[[(2R,5S,8S)-7-oxo-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-6,17-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),11,13,15-tetraen-8-yl]amino]propan-2-yl]carbamate has a molecular weight of 1990.42 g/mol, XLogP of 16.62, 30 rotatable bonds, 9 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[(2S)-1-[[(2S)-1-(1H-indol-3-yl)-8-methoxy-3-oxo-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]nonan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate;benzyl N-methyl-N-[(2S)-1-oxo-1-[[(2R,5R,8S)-7-oxo-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-6,17-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),11,13,15-tetraen-8-yl]amino]propan-2-yl]carbamate;benzyl N-methyl-N-[(2S)-1-oxo-1-[[(2R,5S,8S)-7-oxo-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-6,17-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),11,13,15-tetraen-8-yl]amino]propan-2-yl]carbamate is sourced from PubChem (CID 161356095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).