N-[(3S,6S,9S,12S,16S,19S)-16-[(2S)-2-carbamoylpyrrolidine-1-carbonyl]-9-[4-(dimethylamino)butyl]-6-(1H-indol-3-ylmethyl)-3,12-dimethyl-2,5,8,11,14,18-hexaoxo-1,4,7,10,13,17-hexazacyclotricos-19-yl]-1-(2-hydroxyacetyl)pyrrolidine-2-carboxamide

C47H70N12O11 — CID 140733696

About N-[(3S,6S,9S,12S,16S,19S)-16-[(2S)-2-carbamoylpyrrolidine-1-carbonyl]-9-[4-(dimethylamino)butyl]-6-(1H-indol-3-ylmethyl)-3,12-dimethyl-2,5,8,11,14,18-hexaoxo-1,4,7,10,13,17-hexazacyclotricos-19-yl]-1-(2-hydroxyacetyl)pyrrolidine-2-carboxamide

N-[(3S,6S,9S,12S,16S,19S)-16-[(2S)-2-carbamoylpyrrolidine-1-carbonyl]-9-[4-(dimethylamino)butyl]-6-(1H-indol-3-ylmethyl)-3,12-dimethyl-2,5,8,11,14,18-hexaoxo-1,4,7,10,13,17-hexazacyclotricos-19-yl]-1-(2-hydroxyacetyl)pyrrolidine-2-carboxamide (PubChem CID 140733696) has the molecular formula C47H70N12O11 and a molecular weight of 979.15 g/mol. Its IUPAC name is N-[(3S,6S,9S,12S,16S,19S)-16-[(2S)-2-carbamoylpyrrolidine-1-carbonyl]-9-[4-(dimethylamino)butyl]-6-(1H-indol-3-ylmethyl)-3,12-dimethyl-2,5,8,11,14,18-hexaoxo-1,4,7,10,13,17-hexazacyclotricos-19-yl]-1-(2-hydroxyacetyl)pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: N-[(3S,6S,9S,12S,16S,19S)-16-[(2S)-2-carbamoylpyrrolidine-1-carbonyl]-9-[4-(dimethylamino)butyl]-6-(1H-indol-3-ylmethyl)-3,12-dimethyl-2,5,8,11,14,18-hexaoxo-1,4,7,10,13,17-hexazacyclotricos-19-yl]-1-(2-hydroxyacetyl)pyrrolidine-2-carboxamide
• PubChem CID: 140733696
• Molecular Formula: C47H70N12O11
• Molecular Weight: 979.15 g/mol
• Exact Mass: 978.53
• IUPAC Name: N-[(3S,6S,9S,12S,16S,19S)-16-[(2S)-2-carbamoylpyrrolidine-1-carbonyl]-9-[4-(dimethylamino)butyl]-6-(1H-indol-3-ylmethyl)-3,12-dimethyl-2,5,8,11,14,18-hexaoxo-1,4,7,10,13,17-hexazacyclotricos-19-yl]-1-(2-hydroxyacetyl)pyrrolidine-2-carboxamide
• SMILES: C[C@@H]1NC(=O)C[C@@H](C(=O)N2CCC[C@H]2C(N)=O)NC(=O)[C@@H](NC(=O)C2CCCN2C(=O)CO)CCCCNC(=O)[C@H](C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCCN(C)C)NC1=O
• InChI: InChI=1S/C47H70N12O11/c1-27-41(64)49-19-9-7-15-33(54-46(69)37-18-12-21-58(37)39(62)26-60)44(67)56-35(47(70)59-22-11-17-36(59)40(48)63)24-38(61)51-28(2)42(65)53-32(16-8-10-20-57(3)4)43(66)55-34(45(68)52-27)23-29-25-50-31-14-6-5-13-30(29)31/h5-6,13-14,25,27-28,32-37,50,60H,7-12,15-24,26H2,1-4H3,(H2,48,63)(H,49,64)(H,51,61)(H,52,68)(H,53,65)(H,54,69)(H,55,66)(H,56,67)/t27-,28-,32-,33-,34-,35-,36-,37?/m0/s1
• InChIKey: ASVIZJHZSAVINH-MEDNANAFSA-N
• XLogP: -2.46
• TPSA: 326.67 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	979.15
LogP ≤ 5	-2.46
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(3S,6S,9S,12S,16S,19S)-16-[(2S)-2-carbamoylpyrrolidine-1-carbonyl]-9-[4-(dimethylamino)butyl]-6-(1H-indol-3-ylmethyl)-3,12-dimethyl-2,5,8,11,14,18-hexaoxo-1,4,7,10,13,17-hexazacyclotricos-19-yl]-1-(2-hydroxyacetyl)pyrrolidine-2-carboxamide?

The IUPAC name of N-[(3S,6S,9S,12S,16S,19S)-16-[(2S)-2-carbamoylpyrrolidine-1-carbonyl]-9-[4-(dimethylamino)butyl]-6-(1H-indol-3-ylmethyl)-3,12-dimethyl-2,5,8,11,14,18-hexaoxo-1,4,7,10,13,17-hexazacyclotricos-19-yl]-1-(2-hydroxyacetyl)pyrrolidine-2-carboxamide (CID 140733696) is N-[(3S,6S,9S,12S,16S,19S)-16-[(2S)-2-carbamoylpyrrolidine-1-carbonyl]-9-[4-(dimethylamino)butyl]-6-(1H-indol-3-ylmethyl)-3,12-dimethyl-2,5,8,11,14,18-hexaoxo-1,4,7,10,13,17-hexazacyclotricos-19-yl]-1-(2-hydroxyacetyl)pyrrolidine-2-carboxamide.

What is the SMILES notation for N-[(3S,6S,9S,12S,16S,19S)-16-[(2S)-2-carbamoylpyrrolidine-1-carbonyl]-9-[4-(dimethylamino)butyl]-6-(1H-indol-3-ylmethyl)-3,12-dimethyl-2,5,8,11,14,18-hexaoxo-1,4,7,10,13,17-hexazacyclotricos-19-yl]-1-(2-hydroxyacetyl)pyrrolidine-2-carboxamide?

The canonical SMILES for N-[(3S,6S,9S,12S,16S,19S)-16-[(2S)-2-carbamoylpyrrolidine-1-carbonyl]-9-[4-(dimethylamino)butyl]-6-(1H-indol-3-ylmethyl)-3,12-dimethyl-2,5,8,11,14,18-hexaoxo-1,4,7,10,13,17-hexazacyclotricos-19-yl]-1-(2-hydroxyacetyl)pyrrolidine-2-carboxamide is C[C@@H]1NC(=O)C[C@@H](C(=O)N2CCC[C@H]2C(N)=O)NC(=O)[C@@H](NC(=O)C2CCCN2C(=O)CO)CCCCNC(=O)[C@H](C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCCN(C)C)NC1=O.

What is the InChIKey of N-[(3S,6S,9S,12S,16S,19S)-16-[(2S)-2-carbamoylpyrrolidine-1-carbonyl]-9-[4-(dimethylamino)butyl]-6-(1H-indol-3-ylmethyl)-3,12-dimethyl-2,5,8,11,14,18-hexaoxo-1,4,7,10,13,17-hexazacyclotricos-19-yl]-1-(2-hydroxyacetyl)pyrrolidine-2-carboxamide?

The InChIKey is ASVIZJHZSAVINH-MEDNANAFSA-N. The full InChI is InChI=1S/C47H70N12O11/c1-27-41(64)49-19-9-7-15-33(54-46(69)37-18-12-21-58(37)39(62)26-60)44(67)56-35(47(70)59-22-11-17-36(59)40(48)63)24-38(61)51-28(2)42(65)53-32(16-8-10-20-57(3)4)43(66)55-34(45(68)52-27)23-29-25-50-31-14-6-5-13-30(29)31/h5-6,13-14,25,27-28,32-37,50,60H,7-12,15-24,26H2,1-4H3,(H2,48,63)(H,49,64)(H,51,61)(H,52,68)(H,53,65)(H,54,69)(H,55,66)(H,56,67)/t27-,28-,32-,33-,34-,35-,36-,37?/m0/s1.

What are the key properties of N-[(3S,6S,9S,12S,16S,19S)-16-[(2S)-2-carbamoylpyrrolidine-1-carbonyl]-9-[4-(dimethylamino)butyl]-6-(1H-indol-3-ylmethyl)-3,12-dimethyl-2,5,8,11,14,18-hexaoxo-1,4,7,10,13,17-hexazacyclotricos-19-yl]-1-(2-hydroxyacetyl)pyrrolidine-2-carboxamide?

N-[(3S,6S,9S,12S,16S,19S)-16-[(2S)-2-carbamoylpyrrolidine-1-carbonyl]-9-[4-(dimethylamino)butyl]-6-(1H-indol-3-ylmethyl)-3,12-dimethyl-2,5,8,11,14,18-hexaoxo-1,4,7,10,13,17-hexazacyclotricos-19-yl]-1-(2-hydroxyacetyl)pyrrolidine-2-carboxamide has a molecular weight of 979.15 g/mol, XLogP of -2.46, 12 rotatable bonds, 10 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3S,6S,9S,12S,16S,19S)-16-[(2S)-2-carbamoylpyrrolidine-1-carbonyl]-9-[4-(dimethylamino)butyl]-6-(1H-indol-3-ylmethyl)-3,12-dimethyl-2,5,8,11,14,18-hexaoxo-1,4,7,10,13,17-hexazacyclotricos-19-yl]-1-(2-hydroxyacetyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 140733696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).