(1S,6S,9S,15S,18S,21R,24R,29R,32R,35R)-29-acetamido-32-[(4-chlorophenyl)methyl]-15-[3-(diaminomethylideneamino)propyl]-35-(1H-indol-3-ylmethyl)-18-(2-methylpropyl)-21-(naphthalen-2-ylmethyl)-3,8,14,17,20,23,27,30,33,36,38-undecaoxo-4,7,13,16,19,22,26,31,34,37,39-undecazatricyclo[22.13.2.09,13]nonatriacontane-6-carboxylic acid

C66H81ClN16O14 — CID 25089488

About (1S,6S,9S,15S,18S,21R,24R,29R,32R,35R)-29-acetamido-32-[(4-chlorophenyl)methyl]-15-[3-(diaminomethylideneamino)propyl]-35-(1H-indol-3-ylmethyl)-18-(2-methylpropyl)-21-(naphthalen-2-ylmethyl)-3,8,14,17,20,23,27,30,33,36,38-undecaoxo-4,7,13,16,19,22,26,31,34,37,39-undecazatricyclo[22.13.2.09,13]nonatriacontane-6-carboxylic acid

(1S,6S,9S,15S,18S,21R,24R,29R,32R,35R)-29-acetamido-32-[(4-chlorophenyl)methyl]-15-[3-(diaminomethylideneamino)propyl]-35-(1H-indol-3-ylmethyl)-18-(2-methylpropyl)-21-(naphthalen-2-ylmethyl)-3,8,14,17,20,23,27,30,33,36,38-undecaoxo-4,7,13,16,19,22,26,31,34,37,39-undecazatricyclo[22.13.2.09,13]nonatriacontane-6-carboxylic acid (PubChem CID 25089488) has the molecular formula C66H81ClN16O14 and a molecular weight of 1357.92 g/mol. Its IUPAC name is (1S,6S,9S,15S,18S,21R,24R,29R,32R,35R)-29-acetamido-32-[(4-chlorophenyl)methyl]-15-[3-(diaminomethylideneamino)propyl]-35-(1H-indol-3-ylmethyl)-18-(2-methylpropyl)-21-(naphthalen-2-ylmethyl)-3,8,14,17,20,23,27,30,33,36,38-undecaoxo-4,7,13,16,19,22,26,31,34,37,39-undecazatricyclo[22.13.2.09,13]nonatriacontane-6-carboxylic acid.

Molecular Properties

• Compound Name: (1S,6S,9S,15S,18S,21R,24R,29R,32R,35R)-29-acetamido-32-[(4-chlorophenyl)methyl]-15-[3-(diaminomethylideneamino)propyl]-35-(1H-indol-3-ylmethyl)-18-(2-methylpropyl)-21-(naphthalen-2-ylmethyl)-3,8,14,17,20,23,27,30,33,36,38-undecaoxo-4,7,13,16,19,22,26,31,34,37,39-undecazatricyclo[22.13.2.09,13]nonatriacontane-6-carboxylic acid
• PubChem CID: 25089488
• Molecular Formula: C66H81ClN16O14
• Molecular Weight: 1357.92 g/mol
• Exact Mass: 1356.58
• IUPAC Name: (1S,6S,9S,15S,18S,21R,24R,29R,32R,35R)-29-acetamido-32-[(4-chlorophenyl)methyl]-15-[3-(diaminomethylideneamino)propyl]-35-(1H-indol-3-ylmethyl)-18-(2-methylpropyl)-21-(naphthalen-2-ylmethyl)-3,8,14,17,20,23,27,30,33,36,38-undecaoxo-4,7,13,16,19,22,26,31,34,37,39-undecazatricyclo[22.13.2.09,13]nonatriacontane-6-carboxylic acid
• SMILES: CC(=O)N[C@@H]1CC(=O)NC[C@H]2NC(=O)[C@H](CC(=O)NC[C@@H](C(=O)O)NC(=O)[C@@H]3CCCN3C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc3ccc4ccccc4c3)NC2=O)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](Cc2ccc(Cl)cc2)NC1=O
• InChI: InChI=1S/C66H81ClN16O14/c1-34(2)24-45-56(87)75-44(14-8-22-70-66(68)69)64(95)83-23-9-15-53(83)63(94)82-52(65(96)97)33-73-55(86)30-50-61(92)81-51(62(93)78-47(58(89)76-45)27-37-16-19-38-10-4-5-11-39(38)25-37)32-72-54(85)29-49(74-35(3)84)60(91)77-46(26-36-17-20-41(67)21-18-36)57(88)79-48(59(90)80-50)28-40-31-71-43-13-7-6-12-42(40)43/h4-7,10-13,16-21,25,31,34,44-53,71H,8-9,14-15,22-24,26-30,32-33H2,1-3H3,(H,72,85)(H,73,86)(H,74,84)(H,75,87)(H,76,89)(H,77,91)(H,78,93)(H,79,88)(H,80,90)(H,81,92)(H,82,94)(H,96,97)(H4,68,69,70)/t44-,45-,46+,47+,48+,49+,50-,51+,52-,53-/m0/s1
• InChIKey: JQXFYZOXUKEGGF-MLKAQKRFSA-N
• XLogP: -1.40
• TPSA: 457.90 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 14
• Rotatable Bonds: 14
• Heavy Atoms: 97
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1357.92
LogP ≤ 5	-1.40
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	14

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 (1S,6S,9S,15S,18S,21R,24R,29R,32R,35R)-29-acetamido-32-[(4-chlorophenyl)methyl]-15-[3-(diaminomethylideneamino)propyl]-35-(1H-indol-3-ylmethyl)-18-(2-methylpropyl)-21-(naphthalen-2-ylmethyl)-3,8,14,17,20,23,27,30,33,36,38-undecaoxo-4,7,13,16,19,22,26,31,34,37,39-undecazatricyclo[22.13.2.09,13]nonatriacontane-6-carboxylic acid?

The IUPAC name of (1S,6S,9S,15S,18S,21R,24R,29R,32R,35R)-29-acetamido-32-[(4-chlorophenyl)methyl]-15-[3-(diaminomethylideneamino)propyl]-35-(1H-indol-3-ylmethyl)-18-(2-methylpropyl)-21-(naphthalen-2-ylmethyl)-3,8,14,17,20,23,27,30,33,36,38-undecaoxo-4,7,13,16,19,22,26,31,34,37,39-undecazatricyclo[22.13.2.09,13]nonatriacontane-6-carboxylic acid (CID 25089488) is (1S,6S,9S,15S,18S,21R,24R,29R,32R,35R)-29-acetamido-32-[(4-chlorophenyl)methyl]-15-[3-(diaminomethylideneamino)propyl]-35-(1H-indol-3-ylmethyl)-18-(2-methylpropyl)-21-(naphthalen-2-ylmethyl)-3,8,14,17,20,23,27,30,33,36,38-undecaoxo-4,7,13,16,19,22,26,31,34,37,39-undecazatricyclo[22.13.2.09,13]nonatriacontane-6-carboxylic acid.

What is the SMILES notation for (1S,6S,9S,15S,18S,21R,24R,29R,32R,35R)-29-acetamido-32-[(4-chlorophenyl)methyl]-15-[3-(diaminomethylideneamino)propyl]-35-(1H-indol-3-ylmethyl)-18-(2-methylpropyl)-21-(naphthalen-2-ylmethyl)-3,8,14,17,20,23,27,30,33,36,38-undecaoxo-4,7,13,16,19,22,26,31,34,37,39-undecazatricyclo[22.13.2.09,13]nonatriacontane-6-carboxylic acid?

The canonical SMILES for (1S,6S,9S,15S,18S,21R,24R,29R,32R,35R)-29-acetamido-32-[(4-chlorophenyl)methyl]-15-[3-(diaminomethylideneamino)propyl]-35-(1H-indol-3-ylmethyl)-18-(2-methylpropyl)-21-(naphthalen-2-ylmethyl)-3,8,14,17,20,23,27,30,33,36,38-undecaoxo-4,7,13,16,19,22,26,31,34,37,39-undecazatricyclo[22.13.2.09,13]nonatriacontane-6-carboxylic acid is CC(=O)N[C@@H]1CC(=O)NC[C@H]2NC(=O)[C@H](CC(=O)NC[C@@H](C(=O)O)NC(=O)[C@@H]3CCCN3C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc3ccc4ccccc4c3)NC2=O)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](Cc2ccc(Cl)cc2)NC1=O.

What is the InChIKey of (1S,6S,9S,15S,18S,21R,24R,29R,32R,35R)-29-acetamido-32-[(4-chlorophenyl)methyl]-15-[3-(diaminomethylideneamino)propyl]-35-(1H-indol-3-ylmethyl)-18-(2-methylpropyl)-21-(naphthalen-2-ylmethyl)-3,8,14,17,20,23,27,30,33,36,38-undecaoxo-4,7,13,16,19,22,26,31,34,37,39-undecazatricyclo[22.13.2.09,13]nonatriacontane-6-carboxylic acid?

The InChIKey is JQXFYZOXUKEGGF-MLKAQKRFSA-N. The full InChI is InChI=1S/C66H81ClN16O14/c1-34(2)24-45-56(87)75-44(14-8-22-70-66(68)69)64(95)83-23-9-15-53(83)63(94)82-52(65(96)97)33-73-55(86)30-50-61(92)81-51(62(93)78-47(58(89)76-45)27-37-16-19-38-10-4-5-11-39(38)25-37)32-72-54(85)29-49(74-35(3)84)60(91)77-46(26-36-17-20-41(67)21-18-36)57(88)79-48(59(90)80-50)28-40-31-71-43-13-7-6-12-42(40)43/h4-7,10-13,16-21,25,31,34,44-53,71H,8-9,14-15,22-24,26-30,32-33H2,1-3H3,(H,72,85)(H,73,86)(H,74,84)(H,75,87)(H,76,89)(H,77,91)(H,78,93)(H,79,88)(H,80,90)(H,81,92)(H,82,94)(H,96,97)(H4,68,69,70)/t44-,45-,46+,47+,48+,49+,50-,51+,52-,53-/m0/s1.

What are the key properties of (1S,6S,9S,15S,18S,21R,24R,29R,32R,35R)-29-acetamido-32-[(4-chlorophenyl)methyl]-15-[3-(diaminomethylideneamino)propyl]-35-(1H-indol-3-ylmethyl)-18-(2-methylpropyl)-21-(naphthalen-2-ylmethyl)-3,8,14,17,20,23,27,30,33,36,38-undecaoxo-4,7,13,16,19,22,26,31,34,37,39-undecazatricyclo[22.13.2.09,13]nonatriacontane-6-carboxylic acid?

(1S,6S,9S,15S,18S,21R,24R,29R,32R,35R)-29-acetamido-32-[(4-chlorophenyl)methyl]-15-[3-(diaminomethylideneamino)propyl]-35-(1H-indol-3-ylmethyl)-18-(2-methylpropyl)-21-(naphthalen-2-ylmethyl)-3,8,14,17,20,23,27,30,33,36,38-undecaoxo-4,7,13,16,19,22,26,31,34,37,39-undecazatricyclo[22.13.2.09,13]nonatriacontane-6-carboxylic acid has a molecular weight of 1357.92 g/mol, XLogP of -1.40, 14 rotatable bonds, 15 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,6S,9S,15S,18S,21R,24R,29R,32R,35R)-29-acetamido-32-[(4-chlorophenyl)methyl]-15-[3-(diaminomethylideneamino)propyl]-35-(1H-indol-3-ylmethyl)-18-(2-methylpropyl)-21-(naphthalen-2-ylmethyl)-3,8,14,17,20,23,27,30,33,36,38-undecaoxo-4,7,13,16,19,22,26,31,34,37,39-undecazatricyclo[22.13.2.09,13]nonatriacontane-6-carboxylic acid is sourced from PubChem (CID 25089488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).