3-[(1S,7R,10S,13S,16S,19S,22S,28S,31R,34S,37S,40S,43S,46S)-40-(2-amino-2-oxoethyl)-13,16,19,31,37,43,46-heptakis(3-carbamimidamidopropyl)-10-(1H-indol-3-ylmethyl)-22-methyl-2,8,11,14,17,20,23,29,32,35,38,41,44,47-tetradecaoxo-3,9,12,15,18,21,24,30,33,36,39,42,45,48-tetradecazatetracyclo[46.3.0.03,7.024,28]henpentacontan-34-yl]propanamide

C80H134N38O16 — CID 24755307

About 3-[(1S,7R,10S,13S,16S,19S,22S,28S,31R,34S,37S,40S,43S,46S)-40-(2-amino-2-oxoethyl)-13,16,19,31,37,43,46-heptakis(3-carbamimidamidopropyl)-10-(1H-indol-3-ylmethyl)-22-methyl-2,8,11,14,17,20,23,29,32,35,38,41,44,47-tetradecaoxo-3,9,12,15,18,21,24,30,33,36,39,42,45,48-tetradecazatetracyclo[46.3.0.03,7.024,28]henpentacontan-34-yl]propanamide

3-[(1S,7R,10S,13S,16S,19S,22S,28S,31R,34S,37S,40S,43S,46S)-40-(2-amino-2-oxoethyl)-13,16,19,31,37,43,46-heptakis(3-carbamimidamidopropyl)-10-(1H-indol-3-ylmethyl)-22-methyl-2,8,11,14,17,20,23,29,32,35,38,41,44,47-tetradecaoxo-3,9,12,15,18,21,24,30,33,36,39,42,45,48-tetradecazatetracyclo[46.3.0.03,7.024,28]henpentacontan-34-yl]propanamide (PubChem CID 24755307) has the molecular formula C80H134N38O16 and a molecular weight of 1884.20 g/mol. Its IUPAC name is 3-[(1S,7R,10S,13S,16S,19S,22S,28S,31R,34S,37S,40S,43S,46S)-40-(2-amino-2-oxoethyl)-13,16,19,31,37,43,46-heptakis(3-carbamimidamidopropyl)-10-(1H-indol-3-ylmethyl)-22-methyl-2,8,11,14,17,20,23,29,32,35,38,41,44,47-tetradecaoxo-3,9,12,15,18,21,24,30,33,36,39,42,45,48-tetradecazatetracyclo[46.3.0.03,7.024,28]henpentacontan-34-yl]propanamide.

Molecular Properties

• Compound Name: 3-[(1S,7R,10S,13S,16S,19S,22S,28S,31R,34S,37S,40S,43S,46S)-40-(2-amino-2-oxoethyl)-13,16,19,31,37,43,46-heptakis(3-carbamimidamidopropyl)-10-(1H-indol-3-ylmethyl)-22-methyl-2,8,11,14,17,20,23,29,32,35,38,41,44,47-tetradecaoxo-3,9,12,15,18,21,24,30,33,36,39,42,45,48-tetradecazatetracyclo[46.3.0.03,7.024,28]henpentacontan-34-yl]propanamide
• PubChem CID: 24755307
• Molecular Formula: C80H134N38O16
• Molecular Weight: 1884.20 g/mol
• Exact Mass: 1883.08
• IUPAC Name: 3-[(1S,7R,10S,13S,16S,19S,22S,28S,31R,34S,37S,40S,43S,46S)-40-(2-amino-2-oxoethyl)-13,16,19,31,37,43,46-heptakis(3-carbamimidamidopropyl)-10-(1H-indol-3-ylmethyl)-22-methyl-2,8,11,14,17,20,23,29,32,35,38,41,44,47-tetradecaoxo-3,9,12,15,18,21,24,30,33,36,39,42,45,48-tetradecazatetracyclo[46.3.0.03,7.024,28]henpentacontan-34-yl]propanamide
• SMILES: [H]/N=C(\N)NCCC[C@@H]1NC(=O)[C@H](CCCN/C(N)=N/[H])NC(=O)[C@H](CCCN/C(N)=N/[H])NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@H](CCCN/C(N)=N/[H])NC(=O)[C@H](CCCN/C(N)=N/[H])NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCN/C(N)=N/[H])NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](CCCN/C(N)=N/[H])NC(=O)[C@@H]2CCCN2C(=O)[C@H](C)NC1=O
• InChI: InChI=1S/C80H134N38O16/c1-41-71(132)116-35-11-23-55(116)69(130)112-50(21-9-33-102-79(93)94)63(124)111-51(26-27-58(81)119)66(127)108-49(20-8-32-101-78(91)92)65(126)114-54(39-59(82)120)68(129)110-48(19-7-31-100-77(89)90)64(125)113-52(22-10-34-103-80(95)96)72(133)118-37-13-25-57(118)73(134)117-36-12-24-56(117)70(131)115-53(38-42-40-104-44-15-3-2-14-43(42)44)67(128)109-47(18-6-30-99-76(87)88)62(123)107-46(17-5-29-98-75(85)86)61(122)106-45(60(121)105-41)16-4-28-97-74(83)84/h2-3,14-15,40-41,45-57,104H,4-13,16-39H2,1H3,(H2,81,119)(H2,82,120)(H,105,121)(H,106,122)(H,107,123)(H,108,127)(H,109,128)(H,110,129)(H,111,124)(H,112,130)(H,113,125)(H,114,126)(H,115,131)(H4,83,84,97)(H4,85,86,98)(H4,87,88,99)(H4,89,90,100)(H4,91,92,101)(H4,93,94,102)(H4,95,96,103)/t41-,45-,46-,47-,48-,49-,50+,51-,52-,53-,54-,55-,56+,57-/m0/s1
• InChIKey: QUAILWFHGSPTQW-JJEZKRODSA-N
• XLogP: -10.97
• TPSA: 916.30 Ų
• H-Bond Donors: 35
• H-Bond Acceptors: 23
• Rotatable Bonds: 35
• Heavy Atoms: 134
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1884.20
LogP ≤ 5	-10.97
H-Bond Donors ≤ 5	35
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[(1S,7R,10S,13S,16S,19S,22S,28S,31R,34S,37S,40S,43S,46S)-40-(2-amino-2-oxoethyl)-13,16,19,31,37,43,46-heptakis(3-carbamimidamidopropyl)-10-(1H-indol-3-ylmethyl)-22-methyl-2,8,11,14,17,20,23,29,32,35,38,41,44,47-tetradecaoxo-3,9,12,15,18,21,24,30,33,36,39,42,45,48-tetradecazatetracyclo[46.3.0.03,7.024,28]henpentacontan-34-yl]propanamide?

The IUPAC name of 3-[(1S,7R,10S,13S,16S,19S,22S,28S,31R,34S,37S,40S,43S,46S)-40-(2-amino-2-oxoethyl)-13,16,19,31,37,43,46-heptakis(3-carbamimidamidopropyl)-10-(1H-indol-3-ylmethyl)-22-methyl-2,8,11,14,17,20,23,29,32,35,38,41,44,47-tetradecaoxo-3,9,12,15,18,21,24,30,33,36,39,42,45,48-tetradecazatetracyclo[46.3.0.03,7.024,28]henpentacontan-34-yl]propanamide (CID 24755307) is 3-[(1S,7R,10S,13S,16S,19S,22S,28S,31R,34S,37S,40S,43S,46S)-40-(2-amino-2-oxoethyl)-13,16,19,31,37,43,46-heptakis(3-carbamimidamidopropyl)-10-(1H-indol-3-ylmethyl)-22-methyl-2,8,11,14,17,20,23,29,32,35,38,41,44,47-tetradecaoxo-3,9,12,15,18,21,24,30,33,36,39,42,45,48-tetradecazatetracyclo[46.3.0.03,7.024,28]henpentacontan-34-yl]propanamide.

What is the SMILES notation for 3-[(1S,7R,10S,13S,16S,19S,22S,28S,31R,34S,37S,40S,43S,46S)-40-(2-amino-2-oxoethyl)-13,16,19,31,37,43,46-heptakis(3-carbamimidamidopropyl)-10-(1H-indol-3-ylmethyl)-22-methyl-2,8,11,14,17,20,23,29,32,35,38,41,44,47-tetradecaoxo-3,9,12,15,18,21,24,30,33,36,39,42,45,48-tetradecazatetracyclo[46.3.0.03,7.024,28]henpentacontan-34-yl]propanamide?

The canonical SMILES for 3-[(1S,7R,10S,13S,16S,19S,22S,28S,31R,34S,37S,40S,43S,46S)-40-(2-amino-2-oxoethyl)-13,16,19,31,37,43,46-heptakis(3-carbamimidamidopropyl)-10-(1H-indol-3-ylmethyl)-22-methyl-2,8,11,14,17,20,23,29,32,35,38,41,44,47-tetradecaoxo-3,9,12,15,18,21,24,30,33,36,39,42,45,48-tetradecazatetracyclo[46.3.0.03,7.024,28]henpentacontan-34-yl]propanamide is [H]/N=C(\N)NCCC[C@@H]1NC(=O)[C@H](CCCN/C(N)=N/[H])NC(=O)[C@H](CCCN/C(N)=N/[H])NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@H](CCCN/C(N)=N/[H])NC(=O)[C@H](CCCN/C(N)=N/[H])NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCN/C(N)=N/[H])NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](CCCN/C(N)=N/[H])NC(=O)[C@@H]2CCCN2C(=O)[C@H](C)NC1=O.

What is the InChIKey of 3-[(1S,7R,10S,13S,16S,19S,22S,28S,31R,34S,37S,40S,43S,46S)-40-(2-amino-2-oxoethyl)-13,16,19,31,37,43,46-heptakis(3-carbamimidamidopropyl)-10-(1H-indol-3-ylmethyl)-22-methyl-2,8,11,14,17,20,23,29,32,35,38,41,44,47-tetradecaoxo-3,9,12,15,18,21,24,30,33,36,39,42,45,48-tetradecazatetracyclo[46.3.0.03,7.024,28]henpentacontan-34-yl]propanamide?

The InChIKey is QUAILWFHGSPTQW-JJEZKRODSA-N. The full InChI is InChI=1S/C80H134N38O16/c1-41-71(132)116-35-11-23-55(116)69(130)112-50(21-9-33-102-79(93)94)63(124)111-51(26-27-58(81)119)66(127)108-49(20-8-32-101-78(91)92)65(126)114-54(39-59(82)120)68(129)110-48(19-7-31-100-77(89)90)64(125)113-52(22-10-34-103-80(95)96)72(133)118-37-13-25-57(118)73(134)117-36-12-24-56(117)70(131)115-53(38-42-40-104-44-15-3-2-14-43(42)44)67(128)109-47(18-6-30-99-76(87)88)62(123)107-46(17-5-29-98-75(85)86)61(122)106-45(60(121)105-41)16-4-28-97-74(83)84/h2-3,14-15,40-41,45-57,104H,4-13,16-39H2,1H3,(H2,81,119)(H2,82,120)(H,105,121)(H,106,122)(H,107,123)(H,108,127)(H,109,128)(H,110,129)(H,111,124)(H,112,130)(H,113,125)(H,114,126)(H,115,131)(H4,83,84,97)(H4,85,86,98)(H4,87,88,99)(H4,89,90,100)(H4,91,92,101)(H4,93,94,102)(H4,95,96,103)/t41-,45-,46-,47-,48-,49-,50+,51-,52-,53-,54-,55-,56+,57-/m0/s1.

What are the key properties of 3-[(1S,7R,10S,13S,16S,19S,22S,28S,31R,34S,37S,40S,43S,46S)-40-(2-amino-2-oxoethyl)-13,16,19,31,37,43,46-heptakis(3-carbamimidamidopropyl)-10-(1H-indol-3-ylmethyl)-22-methyl-2,8,11,14,17,20,23,29,32,35,38,41,44,47-tetradecaoxo-3,9,12,15,18,21,24,30,33,36,39,42,45,48-tetradecazatetracyclo[46.3.0.03,7.024,28]henpentacontan-34-yl]propanamide?

3-[(1S,7R,10S,13S,16S,19S,22S,28S,31R,34S,37S,40S,43S,46S)-40-(2-amino-2-oxoethyl)-13,16,19,31,37,43,46-heptakis(3-carbamimidamidopropyl)-10-(1H-indol-3-ylmethyl)-22-methyl-2,8,11,14,17,20,23,29,32,35,38,41,44,47-tetradecaoxo-3,9,12,15,18,21,24,30,33,36,39,42,45,48-tetradecazatetracyclo[46.3.0.03,7.024,28]henpentacontan-34-yl]propanamide has a molecular weight of 1884.20 g/mol, XLogP of -10.97, 35 rotatable bonds, 35 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(1S,7R,10S,13S,16S,19S,22S,28S,31R,34S,37S,40S,43S,46S)-40-(2-amino-2-oxoethyl)-13,16,19,31,37,43,46-heptakis(3-carbamimidamidopropyl)-10-(1H-indol-3-ylmethyl)-22-methyl-2,8,11,14,17,20,23,29,32,35,38,41,44,47-tetradecaoxo-3,9,12,15,18,21,24,30,33,36,39,42,45,48-tetradecazatetracyclo[46.3.0.03,7.024,28]henpentacontan-34-yl]propanamide is sourced from PubChem (CID 24755307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).