(E)-5-amino-N-[(2R)-1-[[(2R)-1-[[(2S)-2-hydroxypropyl]amino]-1-oxo-3-thiophen-2-ylpropan-2-yl]-methylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-N,5-dimethylhex-2-enamide

C32H42N4O4S — CID 10507433

IUPAC(E)-5-amino-N-[(2R)-1-[[(2R)-1-[[(2S)-2-hydroxypropyl]amino]-1-oxo-3-thiophen-2-ylpropan-2-yl]-methylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-N,5-dimethylhex-2-enamide
SMILESC[C@H](O)CNC(=O)[C@@H](Cc1cccs1)N(C)C(=O)[C@@H](Cc1ccc2ccccc2c1)N(C)C(=O)/C=C/CC(C)(C)N
InChIInChI=1S/C32H42N4O4S/c1-22(37)21-34-30(39)27(20-26-12-9-17-41-26)36(5)31(40)28(35(4)29(38)13-8-16-32(2,3)33)19-23-14-15-24-10-6-7-11-25(24)18-23/h6-15,17-18,22,27-28,37H,16,19-21,33H2,1-5H3,(H,34,39)/b13-8+/t22-,27+,28+/m0/s1
InChIKeyZESPOUYGJAIUGX-WBJDZRKNSA-N
MW578.78 g/mol
LogP3.52
Rot. Bonds13

About (E)-5-amino-N-[(2R)-1-[[(2R)-1-[[(2S)-2-hydroxypropyl]amino]-1-oxo-3-thiophen-2-ylpropan-2-yl]-methylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-N,5-dimethylhex-2-enamide

(E)-5-amino-N-[(2R)-1-[[(2R)-1-[[(2S)-2-hydroxypropyl]amino]-1-oxo-3-thiophen-2-ylpropan-2-yl]-methylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-N,5-dimethylhex-2-enamide (PubChem CID 10507433) has the molecular formula C32H42N4O4S and a molecular weight of 578.78 g/mol. Its IUPAC name is (E)-5-amino-N-[(2R)-1-[[(2R)-1-[[(2S)-2-hydroxypropyl]amino]-1-oxo-3-thiophen-2-ylpropan-2-yl]-methylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-N,5-dimethylhex-2-enamide.

Molecular Properties

Compound Name(E)-5-amino-N-[(2R)-1-[[(2R)-1-[[(2S)-2-hydroxypropyl]amino]-1-oxo-3-thiophen-2-ylpropan-2-yl]-methylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-N,5-dimethylhex-2-enamide
PubChem CID10507433
Molecular FormulaC32H42N4O4S
Molecular Weight578.78 g/mol
Exact Mass578.29
IUPAC Name(E)-5-amino-N-[(2R)-1-[[(2R)-1-[[(2S)-2-hydroxypropyl]amino]-1-oxo-3-thiophen-2-ylpropan-2-yl]-methylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-N,5-dimethylhex-2-enamide
SMILESC[C@H](O)CNC(=O)[C@@H](Cc1cccs1)N(C)C(=O)[C@@H](Cc1ccc2ccccc2c1)N(C)C(=O)/C=C/CC(C)(C)N
InChIInChI=1S/C32H42N4O4S/c1-22(37)21-34-30(39)27(20-26-12-9-17-41-26)36(5)31(40)28(35(4)29(38)13-8-16-32(2,3)33)19-23-14-15-24-10-6-7-11-25(24)18-23/h6-15,17-18,22,27-28,37H,16,19-21,33H2,1-5H3,(H,34,39)/b13-8+/t22-,27+,28+/m0/s1
InChIKeyZESPOUYGJAIUGX-WBJDZRKNSA-N
XLogP3.52
TPSA115.97 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500578.78
LogP ≤ 53.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-5-amino-N-[(2R)-1-[[(2R)-1-[[(2S)-2-hydroxypropyl]amino]-1-oxo-3-thiophen-2-ylpropan-2-yl]-methylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-N,5-dimethylhex-2-enamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E)-5-amino-N-[(2R)-1-[[(2R)-1-[[(2S)-2-hydroxypropyl]amino]-1-oxo-3-thiophen-2-ylpropan-2-yl]-methylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-N,5-dimethylhex-2-enamide?
The IUPAC name of (E)-5-amino-N-[(2R)-1-[[(2R)-1-[[(2S)-2-hydroxypropyl]amino]-1-oxo-3-thiophen-2-ylpropan-2-yl]-methylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-N,5-dimethylhex-2-enamide (CID 10507433) is (E)-5-amino-N-[(2R)-1-[[(2R)-1-[[(2S)-2-hydroxypropyl]amino]-1-oxo-3-thiophen-2-ylpropan-2-yl]-methylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-N,5-dimethylhex-2-enamide.
What is the SMILES notation for (E)-5-amino-N-[(2R)-1-[[(2R)-1-[[(2S)-2-hydroxypropyl]amino]-1-oxo-3-thiophen-2-ylpropan-2-yl]-methylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-N,5-dimethylhex-2-enamide?
The canonical SMILES for (E)-5-amino-N-[(2R)-1-[[(2R)-1-[[(2S)-2-hydroxypropyl]amino]-1-oxo-3-thiophen-2-ylpropan-2-yl]-methylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-N,5-dimethylhex-2-enamide is C[C@H](O)CNC(=O)[C@@H](Cc1cccs1)N(C)C(=O)[C@@H](Cc1ccc2ccccc2c1)N(C)C(=O)/C=C/CC(C)(C)N.
What is the InChIKey of (E)-5-amino-N-[(2R)-1-[[(2R)-1-[[(2S)-2-hydroxypropyl]amino]-1-oxo-3-thiophen-2-ylpropan-2-yl]-methylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-N,5-dimethylhex-2-enamide?
The InChIKey is ZESPOUYGJAIUGX-WBJDZRKNSA-N. The full InChI is InChI=1S/C32H42N4O4S/c1-22(37)21-34-30(39)27(20-26-12-9-17-41-26)36(5)31(40)28(35(4)29(38)13-8-16-32(2,3)33)19-23-14-15-24-10-6-7-11-25(24)18-23/h6-15,17-18,22,27-28,37H,16,19-21,33H2,1-5H3,(H,34,39)/b13-8+/t22-,27+,28+/m0/s1.
What are the key properties of (E)-5-amino-N-[(2R)-1-[[(2R)-1-[[(2S)-2-hydroxypropyl]amino]-1-oxo-3-thiophen-2-ylpropan-2-yl]-methylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-N,5-dimethylhex-2-enamide?
(E)-5-amino-N-[(2R)-1-[[(2R)-1-[[(2S)-2-hydroxypropyl]amino]-1-oxo-3-thiophen-2-ylpropan-2-yl]-methylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-N,5-dimethylhex-2-enamide has a molecular weight of 578.78 g/mol, XLogP of 3.52, 13 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-5-amino-N-[(2R)-1-[[(2R)-1-[[(2S)-2-hydroxypropyl]amino]-1-oxo-3-thiophen-2-ylpropan-2-yl]-methylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-N,5-dimethylhex-2-enamide is sourced from PubChem (CID 10507433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).