3-[(3S,9S,12S,15S,18S,21S,24R,27S,33S,36S,39S,42S,45R)-15-(2-amino-2-oxoethyl)-9,12,18,24,33,36,39-heptakis(3-carbamimidamidopropyl)-27-[(1R)-1-hydroxyethyl]-42-(1H-indol-3-ylmethyl)-2,8,11,14,17,20,23,26,29,32,35,38,41,44-tetradecaoxo-1,7,10,13,16,19,22,25,28,31,34,37,40,43-tetradecazatricyclo[43.3.0.03,7]octatetracontan-21-yl]propanamide

C78H132N38O17 — CID 24755315

About 3-[(3S,9S,12S,15S,18S,21S,24R,27S,33S,36S,39S,42S,45R)-15-(2-amino-2-oxoethyl)-9,12,18,24,33,36,39-heptakis(3-carbamimidamidopropyl)-27-[(1R)-1-hydroxyethyl]-42-(1H-indol-3-ylmethyl)-2,8,11,14,17,20,23,26,29,32,35,38,41,44-tetradecaoxo-1,7,10,13,16,19,22,25,28,31,34,37,40,43-tetradecazatricyclo[43.3.0.03,7]octatetracontan-21-yl]propanamide

3-[(3S,9S,12S,15S,18S,21S,24R,27S,33S,36S,39S,42S,45R)-15-(2-amino-2-oxoethyl)-9,12,18,24,33,36,39-heptakis(3-carbamimidamidopropyl)-27-[(1R)-1-hydroxyethyl]-42-(1H-indol-3-ylmethyl)-2,8,11,14,17,20,23,26,29,32,35,38,41,44-tetradecaoxo-1,7,10,13,16,19,22,25,28,31,34,37,40,43-tetradecazatricyclo[43.3.0.03,7]octatetracontan-21-yl]propanamide (PubChem CID 24755315) has the molecular formula C78H132N38O17 and a molecular weight of 1874.16 g/mol. Its IUPAC name is 3-[(3S,9S,12S,15S,18S,21S,24R,27S,33S,36S,39S,42S,45R)-15-(2-amino-2-oxoethyl)-9,12,18,24,33,36,39-heptakis(3-carbamimidamidopropyl)-27-[(1R)-1-hydroxyethyl]-42-(1H-indol-3-ylmethyl)-2,8,11,14,17,20,23,26,29,32,35,38,41,44-tetradecaoxo-1,7,10,13,16,19,22,25,28,31,34,37,40,43-tetradecazatricyclo[43.3.0.03,7]octatetracontan-21-yl]propanamide.

Molecular Properties

• Compound Name: 3-[(3S,9S,12S,15S,18S,21S,24R,27S,33S,36S,39S,42S,45R)-15-(2-amino-2-oxoethyl)-9,12,18,24,33,36,39-heptakis(3-carbamimidamidopropyl)-27-[(1R)-1-hydroxyethyl]-42-(1H-indol-3-ylmethyl)-2,8,11,14,17,20,23,26,29,32,35,38,41,44-tetradecaoxo-1,7,10,13,16,19,22,25,28,31,34,37,40,43-tetradecazatricyclo[43.3.0.03,7]octatetracontan-21-yl]propanamide
• PubChem CID: 24755315
• Molecular Formula: C78H132N38O17
• Molecular Weight: 1874.16 g/mol
• Exact Mass: 1873.06
• IUPAC Name: 3-[(3S,9S,12S,15S,18S,21S,24R,27S,33S,36S,39S,42S,45R)-15-(2-amino-2-oxoethyl)-9,12,18,24,33,36,39-heptakis(3-carbamimidamidopropyl)-27-[(1R)-1-hydroxyethyl]-42-(1H-indol-3-ylmethyl)-2,8,11,14,17,20,23,26,29,32,35,38,41,44-tetradecaoxo-1,7,10,13,16,19,22,25,28,31,34,37,40,43-tetradecazatricyclo[43.3.0.03,7]octatetracontan-21-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]([C@@H](C)O)NC(=O)CNC1=O
• InChI: InChI=1S/C78H132N38O17/c1-39(117)58-69(131)110-48(20-9-31-100-77(91)92)62(124)109-49(24-25-55(79)118)65(127)106-47(19-8-30-99-76(89)90)64(126)112-52(36-56(80)119)67(129)108-46(18-7-29-98-75(87)88)63(125)111-50(21-10-32-101-78(93)94)70(132)116-34-12-23-54(116)71(133)115-33-11-22-53(115)68(130)113-51(35-40-37-102-42-14-3-2-13-41(40)42)66(128)107-45(17-6-28-97-74(85)86)61(123)105-44(16-5-27-96-73(83)84)60(122)104-43(15-4-26-95-72(81)82)59(121)103-38-57(120)114-58/h2-3,13-14,37,39,43-54,58,102,117H,4-12,15-36,38H2,1H3,(H2,79,118)(H2,80,119)(H,103,121)(H,104,122)(H,105,123)(H,106,127)(H,107,128)(H,108,129)(H,109,124)(H,110,131)(H,111,125)(H,112,126)(H,113,130)(H,114,120)(H4,81,82,95)(H4,83,84,96)(H4,85,86,97)(H4,87,88,98)(H4,89,90,99)(H4,91,92,100)(H4,93,94,101)/t39-,43+,44+,45+,46+,47+,48-,49+,50+,51+,52+,53-,54+,58+/m1/s1
• InChIKey: VQJDWGBUKFTSCA-JPSWFQDSSA-N
• XLogP: -12.48
• TPSA: 945.32 Ų
• H-Bond Donors: 37
• H-Bond Acceptors: 24
• Rotatable Bonds: 36
• Heavy Atoms: 133
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1874.16
LogP ≤ 5	-12.48
H-Bond Donors ≤ 5	37
H-Bond Acceptors ≤ 10	24

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-[(3S,9S,12S,15S,18S,21S,24R,27S,33S,36S,39S,42S,45R)-15-(2-amino-2-oxoethyl)-9,12,18,24,33,36,39-heptakis(3-carbamimidamidopropyl)-27-[(1R)-1-hydroxyethyl]-42-(1H-indol-3-ylmethyl)-2,8,11,14,17,20,23,26,29,32,35,38,41,44-tetradecaoxo-1,7,10,13,16,19,22,25,28,31,34,37,40,43-tetradecazatricyclo[43.3.0.03,7]octatetracontan-21-yl]propanamide?

The IUPAC name of 3-[(3S,9S,12S,15S,18S,21S,24R,27S,33S,36S,39S,42S,45R)-15-(2-amino-2-oxoethyl)-9,12,18,24,33,36,39-heptakis(3-carbamimidamidopropyl)-27-[(1R)-1-hydroxyethyl]-42-(1H-indol-3-ylmethyl)-2,8,11,14,17,20,23,26,29,32,35,38,41,44-tetradecaoxo-1,7,10,13,16,19,22,25,28,31,34,37,40,43-tetradecazatricyclo[43.3.0.03,7]octatetracontan-21-yl]propanamide (CID 24755315) is 3-[(3S,9S,12S,15S,18S,21S,24R,27S,33S,36S,39S,42S,45R)-15-(2-amino-2-oxoethyl)-9,12,18,24,33,36,39-heptakis(3-carbamimidamidopropyl)-27-[(1R)-1-hydroxyethyl]-42-(1H-indol-3-ylmethyl)-2,8,11,14,17,20,23,26,29,32,35,38,41,44-tetradecaoxo-1,7,10,13,16,19,22,25,28,31,34,37,40,43-tetradecazatricyclo[43.3.0.03,7]octatetracontan-21-yl]propanamide.

What is the SMILES notation for 3-[(3S,9S,12S,15S,18S,21S,24R,27S,33S,36S,39S,42S,45R)-15-(2-amino-2-oxoethyl)-9,12,18,24,33,36,39-heptakis(3-carbamimidamidopropyl)-27-[(1R)-1-hydroxyethyl]-42-(1H-indol-3-ylmethyl)-2,8,11,14,17,20,23,26,29,32,35,38,41,44-tetradecaoxo-1,7,10,13,16,19,22,25,28,31,34,37,40,43-tetradecazatricyclo[43.3.0.03,7]octatetracontan-21-yl]propanamide?

The canonical SMILES for 3-[(3S,9S,12S,15S,18S,21S,24R,27S,33S,36S,39S,42S,45R)-15-(2-amino-2-oxoethyl)-9,12,18,24,33,36,39-heptakis(3-carbamimidamidopropyl)-27-[(1R)-1-hydroxyethyl]-42-(1H-indol-3-ylmethyl)-2,8,11,14,17,20,23,26,29,32,35,38,41,44-tetradecaoxo-1,7,10,13,16,19,22,25,28,31,34,37,40,43-tetradecazatricyclo[43.3.0.03,7]octatetracontan-21-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]([C@@H](C)O)NC(=O)CNC1=O.

What is the InChIKey of 3-[(3S,9S,12S,15S,18S,21S,24R,27S,33S,36S,39S,42S,45R)-15-(2-amino-2-oxoethyl)-9,12,18,24,33,36,39-heptakis(3-carbamimidamidopropyl)-27-[(1R)-1-hydroxyethyl]-42-(1H-indol-3-ylmethyl)-2,8,11,14,17,20,23,26,29,32,35,38,41,44-tetradecaoxo-1,7,10,13,16,19,22,25,28,31,34,37,40,43-tetradecazatricyclo[43.3.0.03,7]octatetracontan-21-yl]propanamide?

The InChIKey is VQJDWGBUKFTSCA-JPSWFQDSSA-N. The full InChI is InChI=1S/C78H132N38O17/c1-39(117)58-69(131)110-48(20-9-31-100-77(91)92)62(124)109-49(24-25-55(79)118)65(127)106-47(19-8-30-99-76(89)90)64(126)112-52(36-56(80)119)67(129)108-46(18-7-29-98-75(87)88)63(125)111-50(21-10-32-101-78(93)94)70(132)116-34-12-23-54(116)71(133)115-33-11-22-53(115)68(130)113-51(35-40-37-102-42-14-3-2-13-41(40)42)66(128)107-45(17-6-28-97-74(85)86)61(123)105-44(16-5-27-96-73(83)84)60(122)104-43(15-4-26-95-72(81)82)59(121)103-38-57(120)114-58/h2-3,13-14,37,39,43-54,58,102,117H,4-12,15-36,38H2,1H3,(H2,79,118)(H2,80,119)(H,103,121)(H,104,122)(H,105,123)(H,106,127)(H,107,128)(H,108,129)(H,109,124)(H,110,131)(H,111,125)(H,112,126)(H,113,130)(H,114,120)(H4,81,82,95)(H4,83,84,96)(H4,85,86,97)(H4,87,88,98)(H4,89,90,99)(H4,91,92,100)(H4,93,94,101)/t39-,43+,44+,45+,46+,47+,48-,49+,50+,51+,52+,53-,54+,58+/m1/s1.

What are the key properties of 3-[(3S,9S,12S,15S,18S,21S,24R,27S,33S,36S,39S,42S,45R)-15-(2-amino-2-oxoethyl)-9,12,18,24,33,36,39-heptakis(3-carbamimidamidopropyl)-27-[(1R)-1-hydroxyethyl]-42-(1H-indol-3-ylmethyl)-2,8,11,14,17,20,23,26,29,32,35,38,41,44-tetradecaoxo-1,7,10,13,16,19,22,25,28,31,34,37,40,43-tetradecazatricyclo[43.3.0.03,7]octatetracontan-21-yl]propanamide?

3-[(3S,9S,12S,15S,18S,21S,24R,27S,33S,36S,39S,42S,45R)-15-(2-amino-2-oxoethyl)-9,12,18,24,33,36,39-heptakis(3-carbamimidamidopropyl)-27-[(1R)-1-hydroxyethyl]-42-(1H-indol-3-ylmethyl)-2,8,11,14,17,20,23,26,29,32,35,38,41,44-tetradecaoxo-1,7,10,13,16,19,22,25,28,31,34,37,40,43-tetradecazatricyclo[43.3.0.03,7]octatetracontan-21-yl]propanamide has a molecular weight of 1874.16 g/mol, XLogP of -12.48, 36 rotatable bonds, 37 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(3S,9S,12S,15S,18S,21S,24R,27S,33S,36S,39S,42S,45R)-15-(2-amino-2-oxoethyl)-9,12,18,24,33,36,39-heptakis(3-carbamimidamidopropyl)-27-[(1R)-1-hydroxyethyl]-42-(1H-indol-3-ylmethyl)-2,8,11,14,17,20,23,26,29,32,35,38,41,44-tetradecaoxo-1,7,10,13,16,19,22,25,28,31,34,37,40,43-tetradecazatricyclo[43.3.0.03,7]octatetracontan-21-yl]propanamide is sourced from PubChem (CID 24755315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).