(2S,6E,14S,17R,21S)-14-[3-(dimethylamino)-2-oxopropyl]-17-(1H-indol-3-ylmethyl)-2,14-dimethyl-N-[1-[[(2S)-1-[[1-[[(2S,5S)-5-[[(2S)-2-methyl-3-oxobutyl]amino]-3,4-dioxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-21-(2-methylpropyl)-15,18,22-trioxo-1-azacyclodocos-6-ene-2-carboxamide — IUPAC name, SMILES, InChIKey & properties

Name: (2S,6E,14S,17R,21S)-14-[3-(dimethylamino)-2-oxopropyl]-17-(1H-indol-3-ylmethyl)-2,14-dimethyl-N-[1-[[(2S)-1-[[1-[[(2S,5S)-5-[[(2S)-2-methyl-3-oxobutyl]amino]-3,4-dioxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-21-(2-methylpropyl)-15,18,22-trioxo-1-azacyclodocos-6-ene-2-carboxamide — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About (2S,6E,14S,17R,21S)-14-[3-(dimethylamino)-2-oxopropyl]-17-(1H-indol-3-ylmethyl)-2,14-dimethyl-N-[1-[[(2S)-1-[[1-[[(2S,5S)-5-[[(2S)-2-methyl-3-oxobutyl]amino]-3,4-dioxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-21-(2-methylpropyl)-15,18,22-trioxo-1-azacyclodocos-6-ene-2-carboxamide

(2S,6E,14S,17R,21S)-14-[3-(dimethylamino)-2-oxopropyl]-17-(1H-indol-3-ylmethyl)-2,14-dimethyl-N-[1-[[(2S)-1-[[1-[[(2S,5S)-5-[[(2S)-2-methyl-3-oxobutyl]amino]-3,4-dioxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-21-(2-methylpropyl)-15,18,22-trioxo-1-azacyclodocos-6-ene-2-carboxamide (PubChem CID 157420965) has the molecular formula C62H96N8O11 and a molecular weight of 1129.49 g/mol. Its IUPAC name is (2S,6E,14S,17R,21S)-14-[3-(dimethylamino)-2-oxopropyl]-17-(1H-indol-3-ylmethyl)-2,14-dimethyl-N-[1-[[(2S)-1-[[1-[[(2S,5S)-5-[[(2S)-2-methyl-3-oxobutyl]amino]-3,4-dioxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-21-(2-methylpropyl)-15,18,22-trioxo-1-azacyclodocos-6-ene-2-carboxamide.

Molecular Properties

Compound Name	(2S,6E,14S,17R,21S)-14-[3-(dimethylamino)-2-oxopropyl]-17-(1H-indol-3-ylmethyl)-2,14-dimethyl-N-[1-[[(2S)-1-[[1-[[(2S,5S)-5-[[(2S)-2-methyl-3-oxobutyl]amino]-3,4-dioxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-21-(2-methylpropyl)-15,18,22-trioxo-1-azacyclodocos-6-ene-2-carboxamide
PubChem CID	157420965
Molecular Formula	C62H96N8O11
Molecular Weight	1129.49 g/mol
Exact Mass	1128.72
IUPAC Name	(2S,6E,14S,17R,21S)-14-[3-(dimethylamino)-2-oxopropyl]-17-(1H-indol-3-ylmethyl)-2,14-dimethyl-N-[1-[[(2S)-1-[[1-[[(2S,5S)-5-[[(2S)-2-methyl-3-oxobutyl]amino]-3,4-dioxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-21-(2-methylpropyl)-15,18,22-trioxo-1-azacyclodocos-6-ene-2-carboxamide
SMILES	CC(=O)[C@@H](C)CN[C@@H](C)C(=O)C(=O)[C@H](C)NC(=O)C(C)NC(=O)[C@H](C)NC(=O)C(C)NC(=O)[C@]1(C)CCC/C=C/CCCCCC[C@@](C)(CC(=O)CN(C)C)C(=O)C[C@@H](Cc2c[nH]c3ccccc23)C(=O)CC[C@@H](CC(C)C)C(=O)N1
InChI	InChI=1S/C62H96N8O11/c1-38(2)31-46-27-28-52(73)47(32-48-36-64-51-26-22-21-25-50(48)51)33-53(74)61(10,34-49(72)37-70(12)13)29-23-19-17-15-14-16-18-20-24-30-62(11,69-59(46)80)60(81)68-44(8)58(79)67-43(7)57(78)66-42(6)56(77)65-41(5)55(76)54(75)40(4)63-35-39(3)45(9)71/h16,18,21-22,25-26,36,38-44,46-47,63-64H,14-15,17,19-20,23-24,27-35,37H2,1-13H3,(H,65,77)(H,66,78)(H,67,79)(H,68,81)(H,69,80)/b18-16+/t39-,40-,41-,42?,43-,44?,46-,47+,61-,62-/m0/s1
InChIKey	BPKABOIGJIDHQG-MDHCKACTSA-N
XLogP	6.14
TPSA	278.98 Å²
H-Bond Donors	7
H-Bond Acceptors	13
Rotatable Bonds	23
Heavy Atoms	81
Complexity	—

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1129.49
LogP ≤ 5	6.14
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (2S,6E,14S,17R,21S)-14-[3-(dimethylamino)-2-oxopropyl]-17-(1H-indol-3-ylmethyl)-2,14-dimethyl-N-[1-[[(2S)-1-[[1-[[(2S,5S)-5-[[(2S)-2-methyl-3-oxobutyl]amino]-3,4-dioxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-21-(2-methylpropyl)-15,18,22-trioxo-1-azacyclodocos-6-ene-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (2S,6E,14S,17R,21S)-14-[3-(dimethylamino)-2-oxopropyl]-17-(1H-indol-3-ylmethyl)-2,14-dimethyl-N-[1-[[(2S)-1-[[1-[[(2S,5S)-5-[[(2S)-2-methyl-3-oxobutyl]amino]-3,4-dioxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-21-(2-methylpropyl)-15,18,22-trioxo-1-azacyclodocos-6-ene-2-carboxamide?

The IUPAC name of (2S,6E,14S,17R,21S)-14-[3-(dimethylamino)-2-oxopropyl]-17-(1H-indol-3-ylmethyl)-2,14-dimethyl-N-[1-[[(2S)-1-[[1-[[(2S,5S)-5-[[(2S)-2-methyl-3-oxobutyl]amino]-3,4-dioxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-21-(2-methylpropyl)-15,18,22-trioxo-1-azacyclodocos-6-ene-2-carboxamide (CID 157420965) is (2S,6E,14S,17R,21S)-14-[3-(dimethylamino)-2-oxopropyl]-17-(1H-indol-3-ylmethyl)-2,14-dimethyl-N-[1-[[(2S)-1-[[1-[[(2S,5S)-5-[[(2S)-2-methyl-3-oxobutyl]amino]-3,4-dioxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-21-(2-methylpropyl)-15,18,22-trioxo-1-azacyclodocos-6-ene-2-carboxamide.

What is the SMILES notation for (2S,6E,14S,17R,21S)-14-[3-(dimethylamino)-2-oxopropyl]-17-(1H-indol-3-ylmethyl)-2,14-dimethyl-N-[1-[[(2S)-1-[[1-[[(2S,5S)-5-[[(2S)-2-methyl-3-oxobutyl]amino]-3,4-dioxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-21-(2-methylpropyl)-15,18,22-trioxo-1-azacyclodocos-6-ene-2-carboxamide?

The canonical SMILES for (2S,6E,14S,17R,21S)-14-[3-(dimethylamino)-2-oxopropyl]-17-(1H-indol-3-ylmethyl)-2,14-dimethyl-N-[1-[[(2S)-1-[[1-[[(2S,5S)-5-[[(2S)-2-methyl-3-oxobutyl]amino]-3,4-dioxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-21-(2-methylpropyl)-15,18,22-trioxo-1-azacyclodocos-6-ene-2-carboxamide is CC(=O)[C@@H](C)CN[C@@H](C)C(=O)C(=O)[C@H](C)NC(=O)C(C)NC(=O)[C@H](C)NC(=O)C(C)NC(=O)[C@]1(C)CCC/C=C/CCCCCC[C@@](C)(CC(=O)CN(C)C)C(=O)C[C@@H](Cc2c[nH]c3ccccc23)C(=O)CC[C@@H](CC(C)C)C(=O)N1.

What is the InChIKey of (2S,6E,14S,17R,21S)-14-[3-(dimethylamino)-2-oxopropyl]-17-(1H-indol-3-ylmethyl)-2,14-dimethyl-N-[1-[[(2S)-1-[[1-[[(2S,5S)-5-[[(2S)-2-methyl-3-oxobutyl]amino]-3,4-dioxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-21-(2-methylpropyl)-15,18,22-trioxo-1-azacyclodocos-6-ene-2-carboxamide?

The InChIKey is BPKABOIGJIDHQG-MDHCKACTSA-N. The full InChI is InChI=1S/C62H96N8O11/c1-38(2)31-46-27-28-52(73)47(32-48-36-64-51-26-22-21-25-50(48)51)33-53(74)61(10,34-49(72)37-70(12)13)29-23-19-17-15-14-16-18-20-24-30-62(11,69-59(46)80)60(81)68-44(8)58(79)67-43(7)57(78)66-42(6)56(77)65-41(5)55(76)54(75)40(4)63-35-39(3)45(9)71/h16,18,21-22,25-26,36,38-44,46-47,63-64H,14-15,17,19-20,23-24,27-35,37H2,1-13H3,(H,65,77)(H,66,78)(H,67,79)(H,68,81)(H,69,80)/b18-16+/t39-,40-,41-,42?,43-,44?,46-,47+,61-,62-/m0/s1.

What are the key properties of (2S,6E,14S,17R,21S)-14-[3-(dimethylamino)-2-oxopropyl]-17-(1H-indol-3-ylmethyl)-2,14-dimethyl-N-[1-[[(2S)-1-[[1-[[(2S,5S)-5-[[(2S)-2-methyl-3-oxobutyl]amino]-3,4-dioxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-21-(2-methylpropyl)-15,18,22-trioxo-1-azacyclodocos-6-ene-2-carboxamide?

Where does this data come from?

All data for (2S,6E,14S,17R,21S)-14-[3-(dimethylamino)-2-oxopropyl]-17-(1H-indol-3-ylmethyl)-2,14-dimethyl-N-[1-[[(2S)-1-[[1-[[(2S,5S)-5-[[(2S)-2-methyl-3-oxobutyl]amino]-3,4-dioxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-21-(2-methylpropyl)-15,18,22-trioxo-1-azacyclodocos-6-ene-2-carboxamide is sourced from PubChem (CID 157420965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).