N-[4-[10-(4-aminobutyl)-16-benzyl-7-(1-hydroxyethyl)-4-[4-hydroxy-3-(hydroxymethyl)pentanoyl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,17-tetrazacycloicos-19-yl]-3-oxo-1-phenylbutan-2-yl]-2-[4-(6-cyclopentylhexoxy)-4,5,6,7,8,9-hexahydrocycloocta[d]triazol-1-yl]acetamide

C73H102N10O12S2 — CID 162273056

About N-[4-[10-(4-aminobutyl)-16-benzyl-7-(1-hydroxyethyl)-4-[4-hydroxy-3-(hydroxymethyl)pentanoyl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,17-tetrazacycloicos-19-yl]-3-oxo-1-phenylbutan-2-yl]-2-[4-(6-cyclopentylhexoxy)-4,5,6,7,8,9-hexahydrocycloocta[d]triazol-1-yl]acetamide

N-[4-[10-(4-aminobutyl)-16-benzyl-7-(1-hydroxyethyl)-4-[4-hydroxy-3-(hydroxymethyl)pentanoyl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,17-tetrazacycloicos-19-yl]-3-oxo-1-phenylbutan-2-yl]-2-[4-(6-cyclopentylhexoxy)-4,5,6,7,8,9-hexahydrocycloocta[d]triazol-1-yl]acetamide (PubChem CID 162273056) has the molecular formula C73H102N10O12S2 and a molecular weight of 1375.81 g/mol. Its IUPAC name is N-[4-[10-(4-aminobutyl)-16-benzyl-7-(1-hydroxyethyl)-4-[4-hydroxy-3-(hydroxymethyl)pentanoyl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,17-tetrazacycloicos-19-yl]-3-oxo-1-phenylbutan-2-yl]-2-[4-(6-cyclopentylhexoxy)-4,5,6,7,8,9-hexahydrocycloocta[d]triazol-1-yl]acetamide.

Molecular Properties

• Compound Name: N-[4-[10-(4-aminobutyl)-16-benzyl-7-(1-hydroxyethyl)-4-[4-hydroxy-3-(hydroxymethyl)pentanoyl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,17-tetrazacycloicos-19-yl]-3-oxo-1-phenylbutan-2-yl]-2-[4-(6-cyclopentylhexoxy)-4,5,6,7,8,9-hexahydrocycloocta[d]triazol-1-yl]acetamide
• PubChem CID: 162273056
• Molecular Formula: C73H102N10O12S2
• Molecular Weight: 1375.81 g/mol
• Exact Mass: 1374.71
• IUPAC Name: N-[4-[10-(4-aminobutyl)-16-benzyl-7-(1-hydroxyethyl)-4-[4-hydroxy-3-(hydroxymethyl)pentanoyl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,17-tetrazacycloicos-19-yl]-3-oxo-1-phenylbutan-2-yl]-2-[4-(6-cyclopentylhexoxy)-4,5,6,7,8,9-hexahydrocycloocta[d]triazol-1-yl]acetamide
• SMILES: CC(O)C(CO)CC(=O)C1CSSCC(CC(=O)C(Cc2ccccc2)NC(=O)Cn2nnc3c2CCCCCC3OCCCCCCC2CCCC2)C(=O)NC(Cc2ccccc2)C(=O)CC(Cc2c[nH]c3ccccc23)C(=O)NC(CCCCN)C(=O)NC(C(C)O)C(=O)N1
• InChI: InChI=1S/C73H102N10O12S2/c1-47(85)54(44-84)40-65(89)61-46-97-96-45-55(41-64(88)59(36-50-25-9-5-10-26-50)76-67(90)43-83-62-32-13-7-14-33-66(69(62)81-82-83)95-35-21-4-3-8-22-49-23-15-16-24-49)71(92)78-60(37-51-27-11-6-12-28-51)63(87)39-52(38-53-42-75-57-30-18-17-29-56(53)57)70(91)77-58(31-19-20-34-74)72(93)80-68(48(2)86)73(94)79-61/h5-6,9-12,17-18,25-30,42,47-49,52,54-55,58-61,66,68,75,84-86H,3-4,7-8,13-16,19-24,31-41,43-46,74H2,1-2H3,(H,76,90)(H,77,91)(H,78,92)(H,79,94)(H,80,93)
• InChIKey: KFFXNVSWVLCZCE-UHFFFAOYSA-N
• XLogP: 7.23
• TPSA: 339.15 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 18
• Rotatable Bonds: 30
• Heavy Atoms: 97
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1375.81
LogP ≤ 5	7.23
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-[10-(4-aminobutyl)-16-benzyl-7-(1-hydroxyethyl)-4-[4-hydroxy-3-(hydroxymethyl)pentanoyl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,17-tetrazacycloicos-19-yl]-3-oxo-1-phenylbutan-2-yl]-2-[4-(6-cyclopentylhexoxy)-4,5,6,7,8,9-hexahydrocycloocta[d]triazol-1-yl]acetamide?

The IUPAC name of N-[4-[10-(4-aminobutyl)-16-benzyl-7-(1-hydroxyethyl)-4-[4-hydroxy-3-(hydroxymethyl)pentanoyl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,17-tetrazacycloicos-19-yl]-3-oxo-1-phenylbutan-2-yl]-2-[4-(6-cyclopentylhexoxy)-4,5,6,7,8,9-hexahydrocycloocta[d]triazol-1-yl]acetamide (CID 162273056) is N-[4-[10-(4-aminobutyl)-16-benzyl-7-(1-hydroxyethyl)-4-[4-hydroxy-3-(hydroxymethyl)pentanoyl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,17-tetrazacycloicos-19-yl]-3-oxo-1-phenylbutan-2-yl]-2-[4-(6-cyclopentylhexoxy)-4,5,6,7,8,9-hexahydrocycloocta[d]triazol-1-yl]acetamide.

What is the SMILES notation for N-[4-[10-(4-aminobutyl)-16-benzyl-7-(1-hydroxyethyl)-4-[4-hydroxy-3-(hydroxymethyl)pentanoyl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,17-tetrazacycloicos-19-yl]-3-oxo-1-phenylbutan-2-yl]-2-[4-(6-cyclopentylhexoxy)-4,5,6,7,8,9-hexahydrocycloocta[d]triazol-1-yl]acetamide?

The canonical SMILES for N-[4-[10-(4-aminobutyl)-16-benzyl-7-(1-hydroxyethyl)-4-[4-hydroxy-3-(hydroxymethyl)pentanoyl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,17-tetrazacycloicos-19-yl]-3-oxo-1-phenylbutan-2-yl]-2-[4-(6-cyclopentylhexoxy)-4,5,6,7,8,9-hexahydrocycloocta[d]triazol-1-yl]acetamide is CC(O)C(CO)CC(=O)C1CSSCC(CC(=O)C(Cc2ccccc2)NC(=O)Cn2nnc3c2CCCCCC3OCCCCCCC2CCCC2)C(=O)NC(Cc2ccccc2)C(=O)CC(Cc2c[nH]c3ccccc23)C(=O)NC(CCCCN)C(=O)NC(C(C)O)C(=O)N1.

What is the InChIKey of N-[4-[10-(4-aminobutyl)-16-benzyl-7-(1-hydroxyethyl)-4-[4-hydroxy-3-(hydroxymethyl)pentanoyl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,17-tetrazacycloicos-19-yl]-3-oxo-1-phenylbutan-2-yl]-2-[4-(6-cyclopentylhexoxy)-4,5,6,7,8,9-hexahydrocycloocta[d]triazol-1-yl]acetamide?

The InChIKey is KFFXNVSWVLCZCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C73H102N10O12S2/c1-47(85)54(44-84)40-65(89)61-46-97-96-45-55(41-64(88)59(36-50-25-9-5-10-26-50)76-67(90)43-83-62-32-13-7-14-33-66(69(62)81-82-83)95-35-21-4-3-8-22-49-23-15-16-24-49)71(92)78-60(37-51-27-11-6-12-28-51)63(87)39-52(38-53-42-75-57-30-18-17-29-56(53)57)70(91)77-58(31-19-20-34-74)72(93)80-68(48(2)86)73(94)79-61/h5-6,9-12,17-18,25-30,42,47-49,52,54-55,58-61,66,68,75,84-86H,3-4,7-8,13-16,19-24,31-41,43-46,74H2,1-2H3,(H,76,90)(H,77,91)(H,78,92)(H,79,94)(H,80,93).

What are the key properties of N-[4-[10-(4-aminobutyl)-16-benzyl-7-(1-hydroxyethyl)-4-[4-hydroxy-3-(hydroxymethyl)pentanoyl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,17-tetrazacycloicos-19-yl]-3-oxo-1-phenylbutan-2-yl]-2-[4-(6-cyclopentylhexoxy)-4,5,6,7,8,9-hexahydrocycloocta[d]triazol-1-yl]acetamide?

N-[4-[10-(4-aminobutyl)-16-benzyl-7-(1-hydroxyethyl)-4-[4-hydroxy-3-(hydroxymethyl)pentanoyl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,17-tetrazacycloicos-19-yl]-3-oxo-1-phenylbutan-2-yl]-2-[4-(6-cyclopentylhexoxy)-4,5,6,7,8,9-hexahydrocycloocta[d]triazol-1-yl]acetamide has a molecular weight of 1375.81 g/mol, XLogP of 7.23, 30 rotatable bonds, 10 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[10-(4-aminobutyl)-16-benzyl-7-(1-hydroxyethyl)-4-[4-hydroxy-3-(hydroxymethyl)pentanoyl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,17-tetrazacycloicos-19-yl]-3-oxo-1-phenylbutan-2-yl]-2-[4-(6-cyclopentylhexoxy)-4,5,6,7,8,9-hexahydrocycloocta[d]triazol-1-yl]acetamide is sourced from PubChem (CID 162273056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).