(2S,5S)-5-(dimethylamino)-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5S)-6-[6-(2,5-dioxopyrrol-1-yl)hexanoylhydrazinylidene]-1-methoxy-2,5-dimethyl-3-oxo-6-phenylhexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,6-dimethyl-4-oxo-2-propan-2-ylheptanamide

About (2S,5S)-5-(dimethylamino)-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5S)-6-[6-(2,5-dioxopyrrol-1-yl)hexanoylhydrazinylidene]-1-methoxy-2,5-dimethyl-3-oxo-6-phenylhexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,6-dimethyl-4-oxo-2-propan-2-ylheptanamide

(2S,5S)-5-(dimethylamino)-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5S)-6-[6-(2,5-dioxopyrrol-1-yl)hexanoylhydrazinylidene]-1-methoxy-2,5-dimethyl-3-oxo-6-phenylhexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,6-dimethyl-4-oxo-2-propan-2-ylheptanamide (PubChem CID 158023554) has the molecular formula C52H82N6O9 and a molecular weight of 935.26 g/mol. Its IUPAC name is (2S,5S)-5-(dimethylamino)-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5S)-6-[6-(2,5-dioxopyrrol-1-yl)hexanoylhydrazinylidene]-1-methoxy-2,5-dimethyl-3-oxo-6-phenylhexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,6-dimethyl-4-oxo-2-propan-2-ylheptanamide.

Molecular Properties

Compound Name	(2S,5S)-5-(dimethylamino)-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5S)-6-[6-(2,5-dioxopyrrol-1-yl)hexanoylhydrazinylidene]-1-methoxy-2,5-dimethyl-3-oxo-6-phenylhexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,6-dimethyl-4-oxo-2-propan-2-ylheptanamide
PubChem CID	158023554
Molecular Formula	C52H82N6O9
Molecular Weight	935.26 g/mol
Exact Mass	934.61
IUPAC Name	(2S,5S)-5-(dimethylamino)-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5S)-6-[6-(2,5-dioxopyrrol-1-yl)hexanoylhydrazinylidene]-1-methoxy-2,5-dimethyl-3-oxo-6-phenylhexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,6-dimethyl-4-oxo-2-propan-2-ylheptanamide
SMILES	CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)C[C@H](C)C(=NNC(=O)CCCCCN1C(=O)C=CC1=O)c1ccccc1)OC)N(C)C(=O)[C@@H](CC(=O)[C@H](C(C)C)N(C)C)C(C)C
InChI	InChI=1S/C52H82N6O9/c1-14-35(6)50(56(11)52(65)39(33(2)3)31-42(60)49(34(4)5)55(9)10)43(66-12)32-47(64)57-29-21-24-40(57)51(67-13)37(8)41(59)30-36(7)48(38-22-17-15-18-23-38)54-53-44(61)25-19-16-20-28-58-45(62)26-27-46(58)63/h15,17-18,22-23,26-27,33-37,39-40,43,49-51H,14,16,19-21,24-25,28-32H2,1-13H3,(H,53,61)/t35-,36-,37-,39-,40-,43+,49-,50-,51+/m0/s1
InChIKey	VYDCGJBKTORVGX-FTHRYAOZSA-N
XLogP	6.33
TPSA	175.30 Å²
H-Bond Donors	1
H-Bond Acceptors	11
Rotatable Bonds	29
Heavy Atoms	67
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	935.26
LogP ≤ 5	6.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (2S,5S)-5-(dimethylamino)-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5S)-6-[6-(2,5-dioxopyrrol-1-yl)hexanoylhydrazinylidene]-1-methoxy-2,5-dimethyl-3-oxo-6-phenylhexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,6-dimethyl-4-oxo-2-propan-2-ylheptanamide?

The IUPAC name of (2S,5S)-5-(dimethylamino)-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5S)-6-[6-(2,5-dioxopyrrol-1-yl)hexanoylhydrazinylidene]-1-methoxy-2,5-dimethyl-3-oxo-6-phenylhexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,6-dimethyl-4-oxo-2-propan-2-ylheptanamide (CID 158023554) is (2S,5S)-5-(dimethylamino)-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5S)-6-[6-(2,5-dioxopyrrol-1-yl)hexanoylhydrazinylidene]-1-methoxy-2,5-dimethyl-3-oxo-6-phenylhexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,6-dimethyl-4-oxo-2-propan-2-ylheptanamide.

What is the SMILES notation for (2S,5S)-5-(dimethylamino)-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5S)-6-[6-(2,5-dioxopyrrol-1-yl)hexanoylhydrazinylidene]-1-methoxy-2,5-dimethyl-3-oxo-6-phenylhexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,6-dimethyl-4-oxo-2-propan-2-ylheptanamide?

The canonical SMILES for (2S,5S)-5-(dimethylamino)-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5S)-6-[6-(2,5-dioxopyrrol-1-yl)hexanoylhydrazinylidene]-1-methoxy-2,5-dimethyl-3-oxo-6-phenylhexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,6-dimethyl-4-oxo-2-propan-2-ylheptanamide is CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)C[C@H](C)C(=NNC(=O)CCCCCN1C(=O)C=CC1=O)c1ccccc1)OC)N(C)C(=O)[C@@H](CC(=O)[C@H](C(C)C)N(C)C)C(C)C.

What is the InChIKey of (2S,5S)-5-(dimethylamino)-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5S)-6-[6-(2,5-dioxopyrrol-1-yl)hexanoylhydrazinylidene]-1-methoxy-2,5-dimethyl-3-oxo-6-phenylhexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,6-dimethyl-4-oxo-2-propan-2-ylheptanamide?

The InChIKey is VYDCGJBKTORVGX-FTHRYAOZSA-N. The full InChI is InChI=1S/C52H82N6O9/c1-14-35(6)50(56(11)52(65)39(33(2)3)31-42(60)49(34(4)5)55(9)10)43(66-12)32-47(64)57-29-21-24-40(57)51(67-13)37(8)41(59)30-36(7)48(38-22-17-15-18-23-38)54-53-44(61)25-19-16-20-28-58-45(62)26-27-46(58)63/h15,17-18,22-23,26-27,33-37,39-40,43,49-51H,14,16,19-21,24-25,28-32H2,1-13H3,(H,53,61)/t35-,36-,37-,39-,40-,43+,49-,50-,51+/m0/s1.

What are the key properties of (2S,5S)-5-(dimethylamino)-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5S)-6-[6-(2,5-dioxopyrrol-1-yl)hexanoylhydrazinylidene]-1-methoxy-2,5-dimethyl-3-oxo-6-phenylhexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,6-dimethyl-4-oxo-2-propan-2-ylheptanamide?

Where does this data come from?

All data for (2S,5S)-5-(dimethylamino)-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5S)-6-[6-(2,5-dioxopyrrol-1-yl)hexanoylhydrazinylidene]-1-methoxy-2,5-dimethyl-3-oxo-6-phenylhexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,6-dimethyl-4-oxo-2-propan-2-ylheptanamide is sourced from PubChem (CID 158023554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).