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

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

N-[(3R,6S,9S,12R,16S,19S)-16-[(2S)-2-carbamoylpyrrolidine-1-carbonyl]-9-[4-(dimethylamino)butyl]-6-(1H-indol-3-ylmethyl)-2,5,8,11,14,18-hexaoxo-3,12-bis(sulfanylmethyl)-1,4,7,10,13,17-hexazacyclotricos-19-yl]-1-(2-hydroxyacetyl)pyrrolidine-2-carboxamide (PubChem CID 140733695) has the molecular formula C47H70N12O11S2 and a molecular weight of 1043.28 g/mol. Its IUPAC name is N-[(3R,6S,9S,12R,16S,19S)-16-[(2S)-2-carbamoylpyrrolidine-1-carbonyl]-9-[4-(dimethylamino)butyl]-6-(1H-indol-3-ylmethyl)-2,5,8,11,14,18-hexaoxo-3,12-bis(sulfanylmethyl)-1,4,7,10,13,17-hexazacyclotricos-19-yl]-1-(2-hydroxyacetyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name	N-[(3R,6S,9S,12R,16S,19S)-16-[(2S)-2-carbamoylpyrrolidine-1-carbonyl]-9-[4-(dimethylamino)butyl]-6-(1H-indol-3-ylmethyl)-2,5,8,11,14,18-hexaoxo-3,12-bis(sulfanylmethyl)-1,4,7,10,13,17-hexazacyclotricos-19-yl]-1-(2-hydroxyacetyl)pyrrolidine-2-carboxamide
PubChem CID	140733695
Molecular Formula	C47H70N12O11S2
Molecular Weight	1043.28 g/mol
Exact Mass	1042.47
IUPAC Name	N-[(3R,6S,9S,12R,16S,19S)-16-[(2S)-2-carbamoylpyrrolidine-1-carbonyl]-9-[4-(dimethylamino)butyl]-6-(1H-indol-3-ylmethyl)-2,5,8,11,14,18-hexaoxo-3,12-bis(sulfanylmethyl)-1,4,7,10,13,17-hexazacyclotricos-19-yl]-1-(2-hydroxyacetyl)pyrrolidine-2-carboxamide
SMILES	CN(C)CCCC[C@@H]1NC(=O)[C@H](CS)NC(=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](CS)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O
InChI	InChI=1S/C47H70N12O11S2/c1-57(2)18-8-6-14-30-42(65)54-32(21-27-23-50-29-12-4-3-11-28(27)29)44(67)56-34(25-71)41(64)49-17-7-5-13-31(53-46(69)37-16-10-19-58(37)39(62)24-60)43(66)55-33(22-38(61)51-35(26-72)45(68)52-30)47(70)59-20-9-15-36(59)40(48)63/h3-4,11-12,23,30-37,50,60,71-72H,5-10,13-22,24-26H2,1-2H3,(H2,48,63)(H,49,64)(H,51,61)(H,52,68)(H,53,69)(H,54,65)(H,55,66)(H,56,67)/t30-,31-,32-,33-,34-,35-,36-,37?/m0/s1
InChIKey	HENQQXYWUCVJQO-GOCTXPOLSA-N
XLogP	-2.64
TPSA	326.67 Å²
H-Bond Donors	12
H-Bond Acceptors	14
Rotatable Bonds	14
Heavy Atoms	72
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1043.28
LogP ≤ 5	-2.64
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

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

The IUPAC name of N-[(3R,6S,9S,12R,16S,19S)-16-[(2S)-2-carbamoylpyrrolidine-1-carbonyl]-9-[4-(dimethylamino)butyl]-6-(1H-indol-3-ylmethyl)-2,5,8,11,14,18-hexaoxo-3,12-bis(sulfanylmethyl)-1,4,7,10,13,17-hexazacyclotricos-19-yl]-1-(2-hydroxyacetyl)pyrrolidine-2-carboxamide (CID 140733695) is N-[(3R,6S,9S,12R,16S,19S)-16-[(2S)-2-carbamoylpyrrolidine-1-carbonyl]-9-[4-(dimethylamino)butyl]-6-(1H-indol-3-ylmethyl)-2,5,8,11,14,18-hexaoxo-3,12-bis(sulfanylmethyl)-1,4,7,10,13,17-hexazacyclotricos-19-yl]-1-(2-hydroxyacetyl)pyrrolidine-2-carboxamide.

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

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

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

The InChIKey is HENQQXYWUCVJQO-GOCTXPOLSA-N. The full InChI is InChI=1S/C47H70N12O11S2/c1-57(2)18-8-6-14-30-42(65)54-32(21-27-23-50-29-12-4-3-11-28(27)29)44(67)56-34(25-71)41(64)49-17-7-5-13-31(53-46(69)37-16-10-19-58(37)39(62)24-60)43(66)55-33(22-38(61)51-35(26-72)45(68)52-30)47(70)59-20-9-15-36(59)40(48)63/h3-4,11-12,23,30-37,50,60,71-72H,5-10,13-22,24-26H2,1-2H3,(H2,48,63)(H,49,64)(H,51,61)(H,52,68)(H,53,69)(H,54,65)(H,55,66)(H,56,67)/t30-,31-,32-,33-,34-,35-,36-,37?/m0/s1.

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

Where does this data come from?

All data for N-[(3R,6S,9S,12R,16S,19S)-16-[(2S)-2-carbamoylpyrrolidine-1-carbonyl]-9-[4-(dimethylamino)butyl]-6-(1H-indol-3-ylmethyl)-2,5,8,11,14,18-hexaoxo-3,12-bis(sulfanylmethyl)-1,4,7,10,13,17-hexazacyclotricos-19-yl]-1-(2-hydroxyacetyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 140733695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).